2-[(2-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

C15H15ClN2S2 — CID 106477277

IUPAC2-[(2-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESS=c1nc(CSc2ccccc2Cl)[nH]c2c1CCCC2
InChIInChI=1S/C15H15ClN2S2/c16-11-6-2-4-8-13(11)20-9-14-17-12-7-3-1-5-10(12)15(19)18-14/h2,4,6,8H,1,3,5,7,9H2,(H,17,18,19)
InChIKeyACCKIRTXOFWBQC-UHFFFAOYSA-N
MW322.89 g/mol
LogP4.96
Rot. Bonds3

About 2-[(2-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

2-[(2-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477277) has the molecular formula C15H15ClN2S2 and a molecular weight of 322.89 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-[(2-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477277
Molecular FormulaC15H15ClN2S2
Molecular Weight322.89 g/mol
Exact Mass322.04
IUPAC Name2-[(2-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESS=c1nc(CSc2ccccc2Cl)[nH]c2c1CCCC2
InChIInChI=1S/C15H15ClN2S2/c16-11-6-2-4-8-13(11)20-9-14-17-12-7-3-1-5-10(12)15(19)18-14/h2,4,6,8H,1,3,5,7,9H2,(H,17,18,19)
InChIKeyACCKIRTXOFWBQC-UHFFFAOYSA-N
XLogP4.96
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.89
LogP ≤ 54.96
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

2-[(2-fluorophenyl)sulfanylmethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478749
2-[(4-chlorophenyl)sulfanylmethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478713
2-(2-chlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477299
2-[(2-chlorophenyl)sulfanylmethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106478037
2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477261
2-[(3-chloro-2-fluorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477460
2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477157
2-[(2-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941477
2-[(3-chlorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477548
2-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477135
2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477108
2-(2,2,2-trifluoroethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478625

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-[(2-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477277) is 2-[(2-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-[(2-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-[(2-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is S=c1nc(CSc2ccccc2Cl)[nH]c2c1CCCC2.
What is the InChIKey of 2-[(2-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is ACCKIRTXOFWBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2S2/c16-11-6-2-4-8-13(11)20-9-14-17-12-7-3-1-5-10(12)15(19)18-14/h2,4,6,8H,1,3,5,7,9H2,(H,17,18,19).
What are the key properties of 2-[(2-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-[(2-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 322.89 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).