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

C16H18ClN3S — CID 1484731

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCNc1nc(SCc2ccccc2Cl)nc2c1CCCC2
InChIInChI=1S/C16H18ClN3S/c1-18-15-12-7-3-5-9-14(12)19-16(20-15)21-10-11-6-2-4-8-13(11)17/h2,4,6,8H,3,5,7,9-10H2,1H3,(H,18,19,20)
InChIKeyRJPXJJHSZBDRMN-UHFFFAOYSA-N
MW319.86 g/mol
LogP4.34
Rot. Bonds4

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

2-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine (PubChem CID 1484731) has the molecular formula C16H18ClN3S and a molecular weight of 319.86 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine
PubChem CID1484731
Molecular FormulaC16H18ClN3S
Molecular Weight319.86 g/mol
Exact Mass319.09
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCNc1nc(SCc2ccccc2Cl)nc2c1CCCC2
InChIInChI=1S/C16H18ClN3S/c1-18-15-12-7-3-5-9-14(12)19-16(20-15)21-10-11-6-2-4-8-13(11)17/h2,4,6,8H,3,5,7,9-10H2,1H3,(H,18,19,20)
InChIKeyRJPXJJHSZBDRMN-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-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine (CID 1484731) is 2-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine is CNc1nc(SCc2ccccc2Cl)nc2c1CCCC2.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The InChIKey is RJPXJJHSZBDRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3S/c1-18-15-12-7-3-5-9-14(12)19-16(20-15)21-10-11-6-2-4-8-13(11)17/h2,4,6,8H,3,5,7,9-10H2,1H3,(H,18,19,20).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine?
2-[(2-chlorophenyl)methylsulfanyl]-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-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine is sourced from PubChem (CID 1484731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).