2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one

C17H18N2OS — CID 690132

IUPAC2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C17H18N2OS/c20-15-13-14(18-16(21)19-15)12-7-3-2-6-11(12)10-17(13)8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-10H2,(H2,18,19,20,21)
InChIKeyGTDBGPWZNPZTJR-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.86
Rot. Bonds

About 2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one

2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one (PubChem CID 690132) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
PubChem CID690132
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C17H18N2OS/c20-15-13-14(18-16(21)19-15)12-7-3-2-6-11(12)10-17(13)8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-10H2,(H2,18,19,20,21)
InChIKeyGTDBGPWZNPZTJR-UHFFFAOYSA-N
XLogP3.86
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5,5-Trimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
CID 702333
5,5-Dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
CID 713572
7,7-dimethyl-4-(2-methylphenyl)-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
CID 4149141
3-Ethyl-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
CID 719137
8,8-Dimethyl-5-phenyl-2-thioxo-1,3,5,7,8,9,10-heptahydropyrimidino[4,5-b]quino line-4,6-dione
CID 2815112
5,5-diethyl-2-thioxo-2,3,5,6-tetrahydrobenzo[h]quinazolin-4(1H)-one
CID 899350
5-Ethyl-5-methyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
CID 2835302
5-isopropyl-2-thioxo-2,3,5,6-tetrahydrobenzo[h]quinazolin-4(1H)-one
CID 2835304
(9E)-9-benzylidene-5-phenyl-2-sulfanylidene-1,5,6,7,8,10-hexahydropyrimido[4,5-b]quinolin-4-one
CID 44123750
3-allyl-2-thioxo-2,3-dihydro-1H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
CID 718815
3-methyl-2-sulfanyl-5,6-dihydrospiro(benzo[h]quinazoline-5,1'-cyclopentane)-4(3H)-one
CID 755193
3-Ethyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 760997

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The IUPAC name of 2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one (CID 690132) is 2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one.
What is the SMILES notation for 2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The canonical SMILES for 2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one is O=c1[nH]c(=S)[nH]c2c1C1(CCCCC1)Cc1ccccc1-2.
What is the InChIKey of 2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The InChIKey is GTDBGPWZNPZTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c20-15-13-14(18-16(21)19-15)12-7-3-2-6-11(12)10-17(13)8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-10H2,(H2,18,19,20,21).
What are the key properties of 2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one has a molecular weight of 298.41 g/mol, XLogP of 3.86, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one is sourced from PubChem (CID 690132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).