2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine

C15H16ClN3S — CID 66143223

IUPAC2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESNc1nc(CSc2ccc(Cl)cc2)nc2c1CCCC2
InChIInChI=1S/C15H16ClN3S/c16-10-5-7-11(8-6-10)20-9-14-18-13-4-2-1-3-12(13)15(17)19-14/h5-8H,1-4,9H2,(H2,17,18,19)
InChIKeyCMEDBVCZTHTZIP-UHFFFAOYSA-N
MW305.83 g/mol
LogP3.88
Rot. Bonds3

About 2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine

2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine (PubChem CID 66143223) has the molecular formula C15H16ClN3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine
PubChem CID66143223
Molecular FormulaC15H16ClN3S
Molecular Weight305.83 g/mol
Exact Mass305.08
IUPAC Name2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESNc1nc(CSc2ccc(Cl)cc2)nc2c1CCCC2
InChIInChI=1S/C15H16ClN3S/c16-10-5-7-11(8-6-10)20-9-14-18-13-4-2-1-3-12(13)15(17)19-14/h5-8H,1-4,9H2,(H2,17,18,19)
InChIKeyCMEDBVCZTHTZIP-UHFFFAOYSA-N
XLogP3.88
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine?
The IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine (CID 66143223) is 2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine?
The canonical SMILES for 2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine is Nc1nc(CSc2ccc(Cl)cc2)nc2c1CCCC2.
What is the InChIKey of 2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine?
The InChIKey is CMEDBVCZTHTZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3S/c16-10-5-7-11(8-6-10)20-9-14-18-13-4-2-1-3-12(13)15(17)19-14/h5-8H,1-4,9H2,(H2,17,18,19).
What are the key properties of 2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine?
2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine has a molecular weight of 305.83 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine is sourced from PubChem (CID 66143223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).