2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline

C16H17ClN2S — CID 938205

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline
SMILESCc1nc(SCc2cccc(Cl)c2)nc2c1CCCC2
InChIInChI=1S/C16H17ClN2S/c1-11-14-7-2-3-8-15(14)19-16(18-11)20-10-12-5-4-6-13(17)9-12/h4-6,9H,2-3,7-8,10H2,1H3
InChIKeyXYYZVUHNSVCTPO-UHFFFAOYSA-N
MW304.85 g/mol
LogP4.61
Rot. Bonds3

About 2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline

2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline (PubChem CID 938205) has the molecular formula C16H17ClN2S and a molecular weight of 304.85 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline
PubChem CID938205
Molecular FormulaC16H17ClN2S
Molecular Weight304.85 g/mol
Exact Mass304.08
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline
SMILESCc1nc(SCc2cccc(Cl)c2)nc2c1CCCC2
InChIInChI=1S/C16H17ClN2S/c1-11-14-7-2-3-8-15(14)19-16(18-11)20-10-12-5-4-6-13(17)9-12/h4-6,9H,2-3,7-8,10H2,1H3
InChIKeyXYYZVUHNSVCTPO-UHFFFAOYSA-N
XLogP4.61
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.85
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline (CID 938205) is 2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline is Cc1nc(SCc2cccc(Cl)c2)nc2c1CCCC2.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline?
The InChIKey is XYYZVUHNSVCTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2S/c1-11-14-7-2-3-8-15(14)19-16(18-11)20-10-12-5-4-6-13(17)9-12/h4-6,9H,2-3,7-8,10H2,1H3.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline?
2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline has a molecular weight of 304.85 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline is sourced from PubChem (CID 938205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).