5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one

C14H14N2OS — CID 713572

IUPAC5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
SMILESCC1(C)Cc2ccccc2-c2[nH]c(=S)[nH]c(=O)c21
InChIInChI=1S/C14H14N2OS/c1-14(2)7-8-5-3-4-6-9(8)11-10(14)12(17)16-13(18)15-11/h3-6H,7H2,1-2H3,(H2,15,16,17,18)
InChIKeyXMYDQZMDMBKIEW-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.93
Rot. Bonds

About 5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one

5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one (PubChem CID 713572) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one.

Molecular Properties

Compound Name5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
PubChem CID713572
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
SMILESCC1(C)Cc2ccccc2-c2[nH]c(=S)[nH]c(=O)c21
InChIInChI=1S/C14H14N2OS/c1-14(2)7-8-5-3-4-6-9(8)11-10(14)12(17)16-13(18)15-11/h3-6H,7H2,1-2H3,(H2,15,16,17,18)
InChIKeyXMYDQZMDMBKIEW-UHFFFAOYSA-N
XLogP2.93
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5,5-Trimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
CID 702333
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
5-Benzyl-6-methylthiouracil
CID 697326
5,5-diethyl-2-thioxo-2,3,5,6-tetrahydrobenzo[h]quinazolin-4(1H)-one
CID 899350
2-Mercapto-6-methyl-5-(4-methylbenzyl)pyrimidin-4-ol
CID 2725676
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
2-thioxo-4-(o-tolyl)-1,2,3,4,7,8-hexahydroquinazolin-5(6H)-one
CID 4589025
7,7-Dimethyl-4-phenyl-2-thioxo-2,3,4,6,7,8-hexahydro-5(1H)-quinazolinone
CID 4521553
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

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one?
The IUPAC name of 5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one (CID 713572) is 5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one.
What is the SMILES notation for 5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one?
The canonical SMILES for 5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one is CC1(C)Cc2ccccc2-c2[nH]c(=S)[nH]c(=O)c21.
What is the InChIKey of 5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one?
The InChIKey is XMYDQZMDMBKIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-14(2)7-8-5-3-4-6-9(8)11-10(14)12(17)16-13(18)15-11/h3-6H,7H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one?
5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one has a molecular weight of 258.35 g/mol, XLogP of 2.93, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one is sourced from PubChem (CID 713572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).