4-(4-cyanophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile

C12H8N4OS — CID 73235597

IUPAC4-(4-cyanophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile
SMILESN#Cc1ccc(C2NC(=S)NC(=O)C2C#N)cc1
InChIInChI=1S/C12H8N4OS/c13-5-7-1-3-8(4-2-7)10-9(6-14)11(17)16-12(18)15-10/h1-4,9-10H,(H2,15,16,17,18)
InChIKeyFQPHRFCCWUJPCU-UHFFFAOYSA-N
MW256.29 g/mol
LogP0.74
Rot. Bonds1

About 4-(4-cyanophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile

4-(4-cyanophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile (PubChem CID 73235597) has the molecular formula C12H8N4OS and a molecular weight of 256.29 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile.

Molecular Properties

Compound Name4-(4-cyanophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile
PubChem CID73235597
Molecular FormulaC12H8N4OS
Molecular Weight256.29 g/mol
Exact Mass256.04
IUPAC Name4-(4-cyanophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile
SMILESN#Cc1ccc(C2NC(=S)NC(=O)C2C#N)cc1
InChIInChI=1S/C12H8N4OS/c13-5-7-1-3-8(4-2-7)10-9(6-14)11(17)16-12(18)15-10/h1-4,9-10H,(H2,15,16,17,18)
InChIKeyFQPHRFCCWUJPCU-UHFFFAOYSA-N
XLogP0.74
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Phenyl-2-sulfanylidene-1,3-diazinan-4-one
CID 2900470
4-cyano-N-(cyclohexylcarbamothioyl)benzamide
CID 2112170
6-Amino-4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 3807994
6-Phenyltetrahydro-4(1H)-pyrimidinone
CID 362312
2-(4-cyanophenyl)-N-[[(1S)-1-(2-fluorophenyl)ethyl]carbamothioyl]propanamide
CID 143467954
7-(4-Cyanophenyl)-5-oxo-1,2,3,5,6,7-hexahydroimidazo[1,2-a]pyrimidine-6-carbonitrile
CID 176509034
7-(4-Cyanophenyl)-3-mercapto-5-oxo-1,5,6,7-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
CID 176509045
4-(2-Fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 4572063
4-(2-fluorophenyl)-N-methyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 5162712
6-(2-fluorophenyl)-2-thioxotetrahydro-4(1H)-pyrimidinone
CID 45926676
(4S,5S)-4-(2,6-difluorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile
CID 46236714
(4S,5S)-4-(2-chloro-6-fluorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile
CID 46236715

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile?
The IUPAC name of 4-(4-cyanophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile (CID 73235597) is 4-(4-cyanophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile.
What is the SMILES notation for 4-(4-cyanophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile?
The canonical SMILES for 4-(4-cyanophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile is N#Cc1ccc(C2NC(=S)NC(=O)C2C#N)cc1.
What is the InChIKey of 4-(4-cyanophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile?
The InChIKey is FQPHRFCCWUJPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4OS/c13-5-7-1-3-8(4-2-7)10-9(6-14)11(17)16-12(18)15-10/h1-4,9-10H,(H2,15,16,17,18).
What are the key properties of 4-(4-cyanophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile?
4-(4-cyanophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile has a molecular weight of 256.29 g/mol, XLogP of 0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile is sourced from PubChem (CID 73235597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).