6-chloro-2-sulfanyl-2,3-dihydro-1H-quinazolin-4-one

C8H7ClN2OS — CID 155669394

IUPAC6-chloro-2-sulfanyl-2,3-dihydro-1H-quinazolin-4-one
SMILESO=C1NC(S)Nc2ccc(Cl)cc21
InChIInChI=1S/C8H7ClN2OS/c9-4-1-2-6-5(3-4)7(12)11-8(13)10-6/h1-3,8,10,13H,(H,11,12)
InChIKeyACEZWFMHGIIAPM-UHFFFAOYSA-N
MW214.68 g/mol
LogP1.71
Rot. Bonds

About 6-chloro-2-sulfanyl-2,3-dihydro-1H-quinazolin-4-one

6-chloro-2-sulfanyl-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 155669394) has the molecular formula C8H7ClN2OS and a molecular weight of 214.68 g/mol. Its IUPAC name is 6-chloro-2-sulfanyl-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-sulfanyl-2,3-dihydro-1H-quinazolin-4-one
PubChem CID155669394
Molecular FormulaC8H7ClN2OS
Molecular Weight214.68 g/mol
Exact Mass214.00
IUPAC Name6-chloro-2-sulfanyl-2,3-dihydro-1H-quinazolin-4-one
SMILESO=C1NC(S)Nc2ccc(Cl)cc21
InChIInChI=1S/C8H7ClN2OS/c9-4-1-2-6-5(3-4)7(12)11-8(13)10-6/h1-3,8,10,13H,(H,11,12)
InChIKeyACEZWFMHGIIAPM-UHFFFAOYSA-N
XLogP1.71
TPSA41.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.68
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-hydroxy-2,3-dihydro-1H-quinazolin-4-one
CID 91010488
6-chloro-2-thiophen-2-yl-2,3-dihydro-1H-quinazolin-4-one
CID 47409940
2-(3-bromophenyl)-6-chloro-2,3-dihydro-1H-quinazolin-4-one
CID 11221417
8-chloro-3-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 23354292
6-chloro-1,2-dihydroquinoline-2,4-diol
CID 142095055
3,6-dichlorophenanthrene-9,10-dione
CID 15371518
6-chloro-3-methylideneisoindol-1-one
CID 46863584
7-chloro-3-[[4-(cyclopenta-1,4-dien-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 158285101
(3E)-5-chloro-3-[(2,4-dichlorophenyl)methylidene]-1H-indol-2-one
CID 6243320
(2S)-7-chloro-2-(thiadiazol-4-yl)-2,3-dihydro-1H-quinazolin-4-one
CID 94191280
(6aR)-2-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 122561251
8-chloro-2,3,4,5-tetrahydro-1H-1-benzazocin-6-one
CID 142567432

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-sulfanyl-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-sulfanyl-2,3-dihydro-1H-quinazolin-4-one (CID 155669394) is 6-chloro-2-sulfanyl-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-sulfanyl-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-sulfanyl-2,3-dihydro-1H-quinazolin-4-one is O=C1NC(S)Nc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-2-sulfanyl-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is ACEZWFMHGIIAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2OS/c9-4-1-2-6-5(3-4)7(12)11-8(13)10-6/h1-3,8,10,13H,(H,11,12).
What are the key properties of 6-chloro-2-sulfanyl-2,3-dihydro-1H-quinazolin-4-one?
6-chloro-2-sulfanyl-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 214.68 g/mol, XLogP of 1.71, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-sulfanyl-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 155669394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).