8-(2-chloro-4-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine

C17H16ClN5S — CID 161154046

IUPAC8-(2-chloro-4-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine
SMILES[H]/N=c1\ncn(CCCC#C)c2nc(Sc3ccc(C)cc3Cl)[nH]c12
InChIInChI=1S/C17H16ClN5S/c1-3-4-5-8-23-10-20-15(19)14-16(23)22-17(21-14)24-13-7-6-11(2)9-12(13)18/h1,6-7,9-10,19H,4-5,8H2,2H3,(H,21,22)/b19-15-
InChIKeyZHSYTFHXJWKLJW-CYVLTUHYSA-N
MW357.87 g/mol
LogP3.77
Rot. Bonds5

About 8-(2-chloro-4-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine

8-(2-chloro-4-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine (PubChem CID 161154046) has the molecular formula C17H16ClN5S and a molecular weight of 357.87 g/mol. Its IUPAC name is 8-(2-chloro-4-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine.

Molecular Properties

Compound Name8-(2-chloro-4-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine
PubChem CID161154046
Molecular FormulaC17H16ClN5S
Molecular Weight357.87 g/mol
Exact Mass357.08
IUPAC Name8-(2-chloro-4-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine
SMILES[H]/N=c1\ncn(CCCC#C)c2nc(Sc3ccc(C)cc3Cl)[nH]c12
InChIInChI=1S/C17H16ClN5S/c1-3-4-5-8-23-10-20-15(19)14-16(23)22-17(21-14)24-13-7-6-11(2)9-12(13)18/h1,6-7,9-10,19H,4-5,8H2,2H3,(H,21,22)/b19-15-
InChIKeyZHSYTFHXJWKLJW-CYVLTUHYSA-N
XLogP3.77
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.87
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-4-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine?
The IUPAC name of 8-(2-chloro-4-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine (CID 161154046) is 8-(2-chloro-4-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine.
What is the SMILES notation for 8-(2-chloro-4-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine?
The canonical SMILES for 8-(2-chloro-4-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine is [H]/N=c1\ncn(CCCC#C)c2nc(Sc3ccc(C)cc3Cl)[nH]c12.
What is the InChIKey of 8-(2-chloro-4-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine?
The InChIKey is ZHSYTFHXJWKLJW-CYVLTUHYSA-N. The full InChI is InChI=1S/C17H16ClN5S/c1-3-4-5-8-23-10-20-15(19)14-16(23)22-17(21-14)24-13-7-6-11(2)9-12(13)18/h1,6-7,9-10,19H,4-5,8H2,2H3,(H,21,22)/b19-15-.
What are the key properties of 8-(2-chloro-4-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine?
8-(2-chloro-4-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine has a molecular weight of 357.87 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-4-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine is sourced from PubChem (CID 161154046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).