4-[(3-chlorophenyl)methylamino]-6,7-dimethoxy-1H-quinazoline-2-thione

C17H16ClN3O2S — CID 15997814

IUPAC4-[(3-chlorophenyl)methylamino]-6,7-dimethoxy-1H-quinazoline-2-thione
SMILESCOc1cc2[nH]c(=S)nc(NCc3cccc(Cl)c3)c2cc1OC
InChIInChI=1S/C17H16ClN3O2S/c1-22-14-7-12-13(8-15(14)23-2)20-17(24)21-16(12)19-9-10-4-3-5-11(18)6-10/h3-8H,9H2,1-2H3,(H2,19,20,21,24)
InChIKeyKCJQIWYNDIMDEF-UHFFFAOYSA-N
MW361.85 g/mol
LogP4.58
Rot. Bonds5

About 4-[(3-chlorophenyl)methylamino]-6,7-dimethoxy-1H-quinazoline-2-thione

4-[(3-chlorophenyl)methylamino]-6,7-dimethoxy-1H-quinazoline-2-thione (PubChem CID 15997814) has the molecular formula C17H16ClN3O2S and a molecular weight of 361.85 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methylamino]-6,7-dimethoxy-1H-quinazoline-2-thione.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methylamino]-6,7-dimethoxy-1H-quinazoline-2-thione
PubChem CID15997814
Molecular FormulaC17H16ClN3O2S
Molecular Weight361.85 g/mol
Exact Mass361.07
IUPAC Name4-[(3-chlorophenyl)methylamino]-6,7-dimethoxy-1H-quinazoline-2-thione
SMILESCOc1cc2[nH]c(=S)nc(NCc3cccc(Cl)c3)c2cc1OC
InChIInChI=1S/C17H16ClN3O2S/c1-22-14-7-12-13(8-15(14)23-2)20-17(24)21-16(12)19-9-10-4-3-5-11(18)6-10/h3-8H,9H2,1-2H3,(H2,19,20,21,24)
InChIKeyKCJQIWYNDIMDEF-UHFFFAOYSA-N
XLogP4.58
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorophenyl)methyl]-5-methoxy-2-methylpyridin-4-amine
CID 106660476
2-[(3-chlorophenyl)methyl]-5,6-dimethoxy-1H-benzimidazole
CID 62504109
N-[(3-chlorophenyl)methyl]-6-methoxy-1H-benzimidazol-2-amine
CID 82564361
N-[(3-chlorophenyl)methyl]-4-(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)butanamide
CID 46506231
N-[(3-chlorophenyl)methyl]-2-methoxy-5-phenylaniline
CID 2245086
4-bromo-N-[(3-chlorophenyl)methyl]-2-methoxyaniline
CID 166090636
4-N-[(3-chlorophenyl)methyl]-2-N-ethylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103327305
4-N-[(3-chlorophenyl)methyl]-6-N,2-diethyl-5-methylpyrimidine-4,6-diamine
CID 80985283
6,7-dimethoxy-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146944
4-N-[(3-chlorophenyl)methyl]-6-N,5-diethylpyrimidine-4,6-diamine
CID 80833431
N-[(3-chlorophenyl)methyl]-9H-pyrido[3,4-b]indol-1-amine
CID 56683447
N-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 710725

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methylamino]-6,7-dimethoxy-1H-quinazoline-2-thione?
The IUPAC name of 4-[(3-chlorophenyl)methylamino]-6,7-dimethoxy-1H-quinazoline-2-thione (CID 15997814) is 4-[(3-chlorophenyl)methylamino]-6,7-dimethoxy-1H-quinazoline-2-thione.
What is the SMILES notation for 4-[(3-chlorophenyl)methylamino]-6,7-dimethoxy-1H-quinazoline-2-thione?
The canonical SMILES for 4-[(3-chlorophenyl)methylamino]-6,7-dimethoxy-1H-quinazoline-2-thione is COc1cc2[nH]c(=S)nc(NCc3cccc(Cl)c3)c2cc1OC.
What is the InChIKey of 4-[(3-chlorophenyl)methylamino]-6,7-dimethoxy-1H-quinazoline-2-thione?
The InChIKey is KCJQIWYNDIMDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S/c1-22-14-7-12-13(8-15(14)23-2)20-17(24)21-16(12)19-9-10-4-3-5-11(18)6-10/h3-8H,9H2,1-2H3,(H2,19,20,21,24).
What are the key properties of 4-[(3-chlorophenyl)methylamino]-6,7-dimethoxy-1H-quinazoline-2-thione?
4-[(3-chlorophenyl)methylamino]-6,7-dimethoxy-1H-quinazoline-2-thione has a molecular weight of 361.85 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methylamino]-6,7-dimethoxy-1H-quinazoline-2-thione is sourced from PubChem (CID 15997814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).