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

C15H13ClN6S — CID 136934953

IUPAC4-[8-(2-chlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]butanenitrile
SMILES[H]/N=c1\ncn(CCCC#N)c2nc(Sc3ccccc3Cl)[nH]c12
InChIInChI=1S/C15H13ClN6S/c16-10-5-1-2-6-11(10)23-15-20-12-13(18)19-9-22(14(12)21-15)8-4-3-7-17/h1-2,5-6,9,18H,3-4,8H2,(H,20,21)/b18-13-
InChIKeyHTZFOJQWULKSLL-AQTBWJFISA-N
MW344.83 g/mol
LogP3.35
Rot. Bonds5

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

4-[8-(2-chlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]butanenitrile (PubChem CID 136934953) has the molecular formula C15H13ClN6S and a molecular weight of 344.83 g/mol. Its IUPAC name is 4-[8-(2-chlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]butanenitrile.

Molecular Properties

Compound Name4-[8-(2-chlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]butanenitrile
PubChem CID136934953
Molecular FormulaC15H13ClN6S
Molecular Weight344.83 g/mol
Exact Mass344.06
IUPAC Name4-[8-(2-chlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]butanenitrile
SMILES[H]/N=c1\ncn(CCCC#N)c2nc(Sc3ccccc3Cl)[nH]c12
InChIInChI=1S/C15H13ClN6S/c16-10-5-1-2-6-11(10)23-15-20-12-13(18)19-9-22(14(12)21-15)8-4-3-7-17/h1-2,5-6,9,18H,3-4,8H2,(H,20,21)/b18-13-
InChIKeyHTZFOJQWULKSLL-AQTBWJFISA-N
XLogP3.35
TPSA94.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.83
LogP ≤ 53.35
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-chlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]butanenitrile?
The IUPAC name of 4-[8-(2-chlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]butanenitrile (CID 136934953) is 4-[8-(2-chlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]butanenitrile.
What is the SMILES notation for 4-[8-(2-chlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]butanenitrile?
The canonical SMILES for 4-[8-(2-chlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]butanenitrile is [H]/N=c1\ncn(CCCC#N)c2nc(Sc3ccccc3Cl)[nH]c12.
What is the InChIKey of 4-[8-(2-chlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]butanenitrile?
The InChIKey is HTZFOJQWULKSLL-AQTBWJFISA-N. The full InChI is InChI=1S/C15H13ClN6S/c16-10-5-1-2-6-11(10)23-15-20-12-13(18)19-9-22(14(12)21-15)8-4-3-7-17/h1-2,5-6,9,18H,3-4,8H2,(H,20,21)/b18-13-.
What are the key properties of 4-[8-(2-chlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]butanenitrile?
4-[8-(2-chlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]butanenitrile has a molecular weight of 344.83 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2-chlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]butanenitrile is sourced from PubChem (CID 136934953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).