2-[(4-methylphenyl)methylsulfinyl]-N-prop-2-enyl-5,6,7,8-tetrahydroquinazolin-4-amine

C19H23N3OS — CID 3496741

IUPAC2-[(4-methylphenyl)methylsulfinyl]-N-prop-2-enyl-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESC=CCNc1nc(S(=O)Cc2ccc(C)cc2)nc2c1CCCC2
InChIInChI=1S/C19H23N3OS/c1-3-12-20-18-16-6-4-5-7-17(16)21-19(22-18)24(23)13-15-10-8-14(2)9-11-15/h3,8-11H,1,4-7,12-13H2,2H3,(H,20,21,22)
InChIKeyBRNYNVUQJYDAKC-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.57
Rot. Bonds6

About 2-[(4-methylphenyl)methylsulfinyl]-N-prop-2-enyl-5,6,7,8-tetrahydroquinazolin-4-amine

2-[(4-methylphenyl)methylsulfinyl]-N-prop-2-enyl-5,6,7,8-tetrahydroquinazolin-4-amine (PubChem CID 3496741) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfinyl]-N-prop-2-enyl-5,6,7,8-tetrahydroquinazolin-4-amine.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfinyl]-N-prop-2-enyl-5,6,7,8-tetrahydroquinazolin-4-amine
PubChem CID3496741
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name2-[(4-methylphenyl)methylsulfinyl]-N-prop-2-enyl-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESC=CCNc1nc(S(=O)Cc2ccc(C)cc2)nc2c1CCCC2
InChIInChI=1S/C19H23N3OS/c1-3-12-20-18-16-6-4-5-7-17(16)21-19(22-18)24(23)13-15-10-8-14(2)9-11-15/h3,8-11H,1,4-7,12-13H2,2H3,(H,20,21,22)
InChIKeyBRNYNVUQJYDAKC-UHFFFAOYSA-N
XLogP3.57
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfinyl]-N-prop-2-enyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The IUPAC name of 2-[(4-methylphenyl)methylsulfinyl]-N-prop-2-enyl-5,6,7,8-tetrahydroquinazolin-4-amine (CID 3496741) is 2-[(4-methylphenyl)methylsulfinyl]-N-prop-2-enyl-5,6,7,8-tetrahydroquinazolin-4-amine.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfinyl]-N-prop-2-enyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfinyl]-N-prop-2-enyl-5,6,7,8-tetrahydroquinazolin-4-amine is C=CCNc1nc(S(=O)Cc2ccc(C)cc2)nc2c1CCCC2.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfinyl]-N-prop-2-enyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The InChIKey is BRNYNVUQJYDAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-3-12-20-18-16-6-4-5-7-17(16)21-19(22-18)24(23)13-15-10-8-14(2)9-11-15/h3,8-11H,1,4-7,12-13H2,2H3,(H,20,21,22).
What are the key properties of 2-[(4-methylphenyl)methylsulfinyl]-N-prop-2-enyl-5,6,7,8-tetrahydroquinazolin-4-amine?
2-[(4-methylphenyl)methylsulfinyl]-N-prop-2-enyl-5,6,7,8-tetrahydroquinazolin-4-amine has a molecular weight of 341.48 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfinyl]-N-prop-2-enyl-5,6,7,8-tetrahydroquinazolin-4-amine is sourced from PubChem (CID 3496741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).