3-anilino-7-chloro-1-methyl-2H-quinazoline-4-thione

C15H14ClN3S — CID 13402206

IUPAC3-anilino-7-chloro-1-methyl-2H-quinazoline-4-thione
SMILESCN1CN(Nc2ccccc2)C(=S)c2ccc(Cl)cc21
InChIInChI=1S/C15H14ClN3S/c1-18-10-19(17-12-5-3-2-4-6-12)15(20)13-8-7-11(16)9-14(13)18/h2-9,17H,10H2,1H3
InChIKeyMOQLPVCOKFZIHS-UHFFFAOYSA-N
MW303.82 g/mol
LogP3.75
Rot. Bonds2

About 3-anilino-7-chloro-1-methyl-2H-quinazoline-4-thione

3-anilino-7-chloro-1-methyl-2H-quinazoline-4-thione (PubChem CID 13402206) has the molecular formula C15H14ClN3S and a molecular weight of 303.82 g/mol. Its IUPAC name is 3-anilino-7-chloro-1-methyl-2H-quinazoline-4-thione.

Molecular Properties

Compound Name3-anilino-7-chloro-1-methyl-2H-quinazoline-4-thione
PubChem CID13402206
Molecular FormulaC15H14ClN3S
Molecular Weight303.82 g/mol
Exact Mass303.06
IUPAC Name3-anilino-7-chloro-1-methyl-2H-quinazoline-4-thione
SMILESCN1CN(Nc2ccccc2)C(=S)c2ccc(Cl)cc21
InChIInChI=1S/C15H14ClN3S/c1-18-10-19(17-12-5-3-2-4-6-12)15(20)13-8-7-11(16)9-14(13)18/h2-9,17H,10H2,1H3
InChIKeyMOQLPVCOKFZIHS-UHFFFAOYSA-N
XLogP3.75
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.82
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-methylphenyl)-1-methylhydrazine-1-carbothioamide
CID 2738048
N-(3-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 2796632
N-(5-chloro-2-methylphenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19654798
3-(4-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione
CID 15954334
6-Chloro-2,2-dimethyl-3-phenyl-2,3-dihydroquinazoline-4(1H)-thione
CID 15954341
6-chloro-3-(3-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione
CID 15954342
1-(1-Benzyl-4-piperidyl)-3-(5-chloro-2-methyl-phenyl)thiourea
CID 17264882
3-(4-Chlorobenzyl)-1,2,3,4-tetrahydroquinazoline
CID 639582
3-(3-chlorophenyl)-1H-quinazoline-2,4-dithione
CID 53496108
5-Benzyl-1-(5-chloro-2-methylphenyl)-3-methyl-1,3,5-triazinane-2-thione
CID 10154641
1-(5-Chloro-2-methyl-phenyl)-3-methyl-3,4,5,6-tetrahydro-pyrimidine-2-(1H)-thione
CID 10198961
1-(5-Chloro-2-methylphenyl)-5-methyl-1,3,5-triazinane-2-thione
CID 10198984

Frequently Asked Questions

What is the IUPAC name of 3-anilino-7-chloro-1-methyl-2H-quinazoline-4-thione?
The IUPAC name of 3-anilino-7-chloro-1-methyl-2H-quinazoline-4-thione (CID 13402206) is 3-anilino-7-chloro-1-methyl-2H-quinazoline-4-thione.
What is the SMILES notation for 3-anilino-7-chloro-1-methyl-2H-quinazoline-4-thione?
The canonical SMILES for 3-anilino-7-chloro-1-methyl-2H-quinazoline-4-thione is CN1CN(Nc2ccccc2)C(=S)c2ccc(Cl)cc21.
What is the InChIKey of 3-anilino-7-chloro-1-methyl-2H-quinazoline-4-thione?
The InChIKey is MOQLPVCOKFZIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3S/c1-18-10-19(17-12-5-3-2-4-6-12)15(20)13-8-7-11(16)9-14(13)18/h2-9,17H,10H2,1H3.
What are the key properties of 3-anilino-7-chloro-1-methyl-2H-quinazoline-4-thione?
3-anilino-7-chloro-1-methyl-2H-quinazoline-4-thione has a molecular weight of 303.82 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-7-chloro-1-methyl-2H-quinazoline-4-thione is sourced from PubChem (CID 13402206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).