 Home > Encyclopedia > 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[2-[(3-isothiocyanatophenyl)carbamothioylamino]ethyl]acetamide

2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[2-[(3-isothiocyanatophenyl)carbamothioylamino]ethyl]acetamide

2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[2-[(3-isothiocyanatophenyl)carbamothioylamino]ethyl]acetamide structure

CAS No:
120059-19-0
Formula:
C29H32N8O4S2
Chemical Name:
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[2-[(3-isothiocyanatophenyl)carbamothioylamino]ethyl]acetamide
Synonyms:
1,3-Phenylene diisothiocyanate xac; 1,3-Ncs-xac;

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2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[2-[(3-isothiocyanatophenyl)carbamothioylamino]ethyl]acetamide Basic Attributes

Molecular Weight：

620.74600

Exact Mass：

620.19879388

DSSTox ID：

DTXSID30152667

Characteristics

PSA：

222.14000

XLogP3：

4.91380

Density：

1.38g/cm3

Refractive Index：

1.685

Drug Information

MeSH Entry Terms：

1,3-NCS-XAC

Computed Properties

Molecular Weight:620.8
XLogP3:6.3
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:13
Exact Mass:620.19879388
Monoisotopic Mass:620.19879388
Topological Polar Surface Area:208
Heavy Atom Count:43
Complexity:1040
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[2-[(3-isothiocyanatophenyl)carbamothioylamino]ethyl]acetamide

Basic Attributes
Characteristics
Drug Information
Computed Properties

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