4-(3,5-dichloroanilino)-1H-quinazoline-2-thione

C14H9Cl2N3S — CID 3487740

IUPAC4-(3,5-dichloroanilino)-1H-quinazoline-2-thione
SMILESS=c1nc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2[nH]1
InChIInChI=1S/C14H9Cl2N3S/c15-8-5-9(16)7-10(6-8)17-13-11-3-1-2-4-12(11)18-14(20)19-13/h1-7H,(H2,17,18,19,20)
InChIKeySUFGTPIQSIRBSN-UHFFFAOYSA-N
MW322.22 g/mol
LogP5.34
Rot. Bonds2

About 4-(3,5-dichloroanilino)-1H-quinazoline-2-thione

4-(3,5-dichloroanilino)-1H-quinazoline-2-thione (PubChem CID 3487740) has the molecular formula C14H9Cl2N3S and a molecular weight of 322.22 g/mol. Its IUPAC name is 4-(3,5-dichloroanilino)-1H-quinazoline-2-thione.

Molecular Properties

Compound Name4-(3,5-dichloroanilino)-1H-quinazoline-2-thione
PubChem CID3487740
Molecular FormulaC14H9Cl2N3S
Molecular Weight322.22 g/mol
Exact Mass320.99
IUPAC Name4-(3,5-dichloroanilino)-1H-quinazoline-2-thione
SMILESS=c1nc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2[nH]1
InChIInChI=1S/C14H9Cl2N3S/c15-8-5-9(16)7-10(6-8)17-13-11-3-1-2-4-12(11)18-14(20)19-13/h1-7H,(H2,17,18,19,20)
InChIKeySUFGTPIQSIRBSN-UHFFFAOYSA-N
XLogP5.34
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.22
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluoroanilino)-1H-quinazoline-2-thione
CID 3469309
4-(4-phenoxyanilino)-1H-quinazoline-2-thione
CID 15994953
4-(naphthalen-1-ylamino)-1H-quinazoline-2-thione
CID 2755103
2-N-(3,5-dichlorophenyl)-4-N-phenylquinazoline-2,4-diamine
CID 71690550
4-[(4-methylcyclohexyl)amino]-1H-quinazoline-2-thione
CID 3469291
4-(pyridin-2-ylmethylamino)-1H-quinazoline-2-thione
CID 18592732
N-(3,5-dichlorophenyl)-6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-amine
CID 91965124
N-(3,5-dichlorophenyl)-2-pyridin-3-ylquinazolin-4-amine
CID 1387933
N-[2-(4-chlorophenyl)ethyl]-4-[[(2-sulfanylidene-1H-quinazolin-4-yl)amino]methyl]benzamide
CID 4108526
4-(3,4-dimethoxyanilino)-6,7-dimethoxy-1H-quinazoline-2-thione
CID 15994903
4-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2-thione
CID 119103709
3-chloro-N-(3-chlorophenyl)isoquinolin-1-amine
CID 57429047

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloroanilino)-1H-quinazoline-2-thione?
The IUPAC name of 4-(3,5-dichloroanilino)-1H-quinazoline-2-thione (CID 3487740) is 4-(3,5-dichloroanilino)-1H-quinazoline-2-thione.
What is the SMILES notation for 4-(3,5-dichloroanilino)-1H-quinazoline-2-thione?
The canonical SMILES for 4-(3,5-dichloroanilino)-1H-quinazoline-2-thione is S=c1nc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2[nH]1.
What is the InChIKey of 4-(3,5-dichloroanilino)-1H-quinazoline-2-thione?
The InChIKey is SUFGTPIQSIRBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3S/c15-8-5-9(16)7-10(6-8)17-13-11-3-1-2-4-12(11)18-14(20)19-13/h1-7H,(H2,17,18,19,20).
What are the key properties of 4-(3,5-dichloroanilino)-1H-quinazoline-2-thione?
4-(3,5-dichloroanilino)-1H-quinazoline-2-thione has a molecular weight of 322.22 g/mol, XLogP of 5.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichloroanilino)-1H-quinazoline-2-thione is sourced from PubChem (CID 3487740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).