4-[8-(2,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]butanenitrile

C15H12Cl2N6S — CID 136934960

IUPAC4-[8-(2,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]butanenitrile
SMILES[H]/N=c1\ncn(CCCC#N)c2nc(Sc3cc(Cl)ccc3Cl)[nH]c12
InChIInChI=1S/C15H12Cl2N6S/c16-9-3-4-10(17)11(7-9)24-15-21-12-13(19)20-8-23(14(12)22-15)6-2-1-5-18/h3-4,7-8,19H,1-2,6H2,(H,21,22)/b19-13-
InChIKeySZVWVAUNDSHBQI-UYRXBGFRSA-N
MW379.28 g/mol
LogP4.00
Rot. Bonds5

About 4-[8-(2,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]butanenitrile

4-[8-(2,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]butanenitrile (PubChem CID 136934960) has the molecular formula C15H12Cl2N6S and a molecular weight of 379.28 g/mol. Its IUPAC name is 4-[8-(2,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]butanenitrile.

Molecular Properties

Compound Name4-[8-(2,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]butanenitrile
PubChem CID136934960
Molecular FormulaC15H12Cl2N6S
Molecular Weight379.28 g/mol
Exact Mass378.02
IUPAC Name4-[8-(2,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]butanenitrile
SMILES[H]/N=c1\ncn(CCCC#N)c2nc(Sc3cc(Cl)ccc3Cl)[nH]c12
InChIInChI=1S/C15H12Cl2N6S/c16-9-3-4-10(17)11(7-9)24-15-21-12-13(19)20-8-23(14(12)22-15)6-2-1-5-18/h3-4,7-8,19H,1-2,6H2,(H,21,22)/b19-13-
InChIKeySZVWVAUNDSHBQI-UYRXBGFRSA-N
XLogP4.00
TPSA94.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(2,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]butanenitrile?
The IUPAC name of 4-[8-(2,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]butanenitrile (CID 136934960) is 4-[8-(2,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]butanenitrile.
What is the SMILES notation for 4-[8-(2,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]butanenitrile?
The canonical SMILES for 4-[8-(2,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]butanenitrile is [H]/N=c1\ncn(CCCC#N)c2nc(Sc3cc(Cl)ccc3Cl)[nH]c12.
What is the InChIKey of 4-[8-(2,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]butanenitrile?
The InChIKey is SZVWVAUNDSHBQI-UYRXBGFRSA-N. The full InChI is InChI=1S/C15H12Cl2N6S/c16-9-3-4-10(17)11(7-9)24-15-21-12-13(19)20-8-23(14(12)22-15)6-2-1-5-18/h3-4,7-8,19H,1-2,6H2,(H,21,22)/b19-13-.
What are the key properties of 4-[8-(2,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]butanenitrile?
4-[8-(2,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]butanenitrile has a molecular weight of 379.28 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]butanenitrile is sourced from PubChem (CID 136934960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).