2-[(4-chlorophenyl)methyl]-1H-quinazoline-4-thione

C15H11ClN2S — CID 2766814

IUPAC2-[(4-chlorophenyl)methyl]-1H-quinazoline-4-thione
SMILESS=c1nc(Cc2ccc(Cl)cc2)[nH]c2ccccc12
InChIInChI=1S/C15H11ClN2S/c16-11-7-5-10(6-8-11)9-14-17-13-4-2-1-3-12(13)15(19)18-14/h1-8H,9H2,(H,17,18,19)
InChIKeyUIYZWJVIMFVNSO-UHFFFAOYSA-N
MW286.79 g/mol
LogP4.54
Rot. Bonds2

About 2-[(4-chlorophenyl)methyl]-1H-quinazoline-4-thione

2-[(4-chlorophenyl)methyl]-1H-quinazoline-4-thione (PubChem CID 2766814) has the molecular formula C15H11ClN2S and a molecular weight of 286.79 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1H-quinazoline-4-thione
PubChem CID2766814
Molecular FormulaC15H11ClN2S
Molecular Weight286.79 g/mol
Exact Mass286.03
IUPAC Name2-[(4-chlorophenyl)methyl]-1H-quinazoline-4-thione
SMILESS=c1nc(Cc2ccc(Cl)cc2)[nH]c2ccccc12
InChIInChI=1S/C15H11ClN2S/c16-11-7-5-10(6-8-11)9-14-17-13-4-2-1-3-12(13)15(19)18-14/h1-8H,9H2,(H,17,18,19)
InChIKeyUIYZWJVIMFVNSO-UHFFFAOYSA-N
XLogP4.54
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.79
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478260
5-bromo-2-[(4-chlorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481200
2-(2-hydroxy-2,2-diphenylethyl)-1H-quinazoline-4-thione
CID 101333730
2-[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]ethanamine
CID 70181806
2-[(4-methylphenyl)methyl]-1H-benzimidazole
CID 772158
5-[(4-chlorophenyl)methyl]-2,6-dimethyl-1H-pyrimidine-4-thione
CID 16642971
4-chloro-2-[(4-fluorophenyl)methyl]-1H-benzimidazole
CID 60978001
2-[(4-chlorophenyl)methyl]-5-methyl-4-thiophen-2-yl-1H-imidazole
CID 71145033
2-(4-chlorophenyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]ethanamine
CID 12758180
2-[(4-bromophenyl)methyl]-4-chloro-1H-benzimidazole
CID 64722299
2-(4-chlorophenyl)-1,3-benzothiazine-4-thione
CID 14743827
4-bromo-2-[(4-bromophenyl)methyl]-6-chloro-1H-benzimidazole
CID 91686358

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1H-quinazoline-4-thione?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1H-quinazoline-4-thione (CID 2766814) is 2-[(4-chlorophenyl)methyl]-1H-quinazoline-4-thione.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1H-quinazoline-4-thione?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1H-quinazoline-4-thione is S=c1nc(Cc2ccc(Cl)cc2)[nH]c2ccccc12.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1H-quinazoline-4-thione?
The InChIKey is UIYZWJVIMFVNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2S/c16-11-7-5-10(6-8-11)9-14-17-13-4-2-1-3-12(13)15(19)18-14/h1-8H,9H2,(H,17,18,19).
What are the key properties of 2-[(4-chlorophenyl)methyl]-1H-quinazoline-4-thione?
2-[(4-chlorophenyl)methyl]-1H-quinazoline-4-thione has a molecular weight of 286.79 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1H-quinazoline-4-thione is sourced from PubChem (CID 2766814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).