2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine

C16H18ClN3S — CID 66148327

IUPAC2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCNc1nc(CSc2cccc(Cl)c2)nc2c1CCCC2
InChIInChI=1S/C16H18ClN3S/c1-18-16-13-7-2-3-8-14(13)19-15(20-16)10-21-12-6-4-5-11(17)9-12/h4-6,9H,2-3,7-8,10H2,1H3,(H,18,19,20)
InChIKeyBCQWRDQZTXGWAB-UHFFFAOYSA-N
MW319.86 g/mol
LogP4.34
Rot. Bonds4

About 2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine

2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine (PubChem CID 66148327) has the molecular formula C16H18ClN3S and a molecular weight of 319.86 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine
PubChem CID66148327
Molecular FormulaC16H18ClN3S
Molecular Weight319.86 g/mol
Exact Mass319.09
IUPAC Name2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCNc1nc(CSc2cccc(Cl)c2)nc2c1CCCC2
InChIInChI=1S/C16H18ClN3S/c1-18-16-13-7-2-3-8-14(13)19-15(20-16)10-21-12-6-4-5-11(17)9-12/h4-6,9H,2-3,7-8,10H2,1H3,(H,18,19,20)
InChIKeyBCQWRDQZTXGWAB-UHFFFAOYSA-N
XLogP4.34
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The IUPAC name of 2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine (CID 66148327) is 2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine.
What is the SMILES notation for 2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The canonical SMILES for 2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine is CNc1nc(CSc2cccc(Cl)c2)nc2c1CCCC2.
What is the InChIKey of 2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The InChIKey is BCQWRDQZTXGWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3S/c1-18-16-13-7-2-3-8-14(13)19-15(20-16)10-21-12-6-4-5-11(17)9-12/h4-6,9H,2-3,7-8,10H2,1H3,(H,18,19,20).
What are the key properties of 2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine?
2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine has a molecular weight of 319.86 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine is sourced from PubChem (CID 66148327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).