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

C17H21N3S — CID 66098036

IUPACN-methyl-2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCNc1nc(CSc2ccccc2C)nc2c1CCCC2
InChIInChI=1S/C17H21N3S/c1-12-7-3-6-10-15(12)21-11-16-19-14-9-5-4-8-13(14)17(18-2)20-16/h3,6-7,10H,4-5,8-9,11H2,1-2H3,(H,18,19,20)
InChIKeyRWJZXIOOMLQSCR-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.00
Rot. Bonds4

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

N-methyl-2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine (PubChem CID 66098036) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is N-methyl-2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine.

Molecular Properties

Compound NameN-methyl-2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine
PubChem CID66098036
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC NameN-methyl-2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCNc1nc(CSc2ccccc2C)nc2c1CCCC2
InChIInChI=1S/C17H21N3S/c1-12-7-3-6-10-15(12)21-11-16-19-14-9-5-4-8-13(14)17(18-2)20-16/h3,6-7,10H,4-5,8-9,11H2,1-2H3,(H,18,19,20)
InChIKeyRWJZXIOOMLQSCR-UHFFFAOYSA-N
XLogP4.00
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine?
The IUPAC name of N-methyl-2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine (CID 66098036) is N-methyl-2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine.
What is the SMILES notation for N-methyl-2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine?
The canonical SMILES for N-methyl-2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine is CNc1nc(CSc2ccccc2C)nc2c1CCCC2.
What is the InChIKey of N-methyl-2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine?
The InChIKey is RWJZXIOOMLQSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-12-7-3-6-10-15(12)21-11-16-19-14-9-5-4-8-13(14)17(18-2)20-16/h3,6-7,10H,4-5,8-9,11H2,1-2H3,(H,18,19,20).
What are the key properties of N-methyl-2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine?
N-methyl-2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine has a molecular weight of 299.44 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydroquinazolin-4-amine is sourced from PubChem (CID 66098036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).