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

C12H11N3O2S — CID 3451959

IUPAC4-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile
SMILESCOc1cccc(C2NC(=S)NC(=O)C2C#N)c1
InChIInChI=1S/C12H11N3O2S/c1-17-8-4-2-3-7(5-8)10-9(6-13)11(16)15-12(18)14-10/h2-5,9-10H,1H3,(H2,14,15,16,18)
InChIKeyWURAQVDCBVJEHB-UHFFFAOYSA-N
MW261.31 g/mol
LogP0.88
Rot. Bonds2

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

4-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile (PubChem CID 3451959) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile
PubChem CID3451959
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name4-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile
SMILESCOc1cccc(C2NC(=S)NC(=O)C2C#N)c1
InChIInChI=1S/C12H11N3O2S/c1-17-8-4-2-3-7(5-8)10-9(6-13)11(16)15-12(18)14-10/h2-5,9-10H,1H3,(H2,14,15,16,18)
InChIKeyWURAQVDCBVJEHB-UHFFFAOYSA-N
XLogP0.88
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 50.88
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

(4R,5S)-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile
CID 92529031
(4R,5R)-4-(furan-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile
CID 92529043
(2R,4R,6R,8S)-2,4,6,8-tetrakis(3-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 98153067
2-(3-hydroxyphenyl)-6-methoxy-2,3-dihydro-1H-indole-3-carbonitrile
CID 70805416
methyl (5R,6S)-4-oxo-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 917124
7,11-bis(3-methoxyphenyl)-3-sulfanylidene-2,4-diazaspiro[5.5]undecane-1,5,9-trione
CID 10526991
(4R,7S)-4-(3-methoxyphenyl)-7-phenyl-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 53243323
methyl (2R,3R)-2-(3-methoxyphenyl)-4-methylidene-5-oxooxolane-3-carboxylate
CID 101100237
(4S,5S)-4-(3-methoxyphenyl)-5-prop-2-enyl-1,3-oxazolidin-2-one
CID 89033364
(4R,5R)-5-(3-methoxyphenyl)-4-[3-(3-methoxyphenyl)phenyl]-1,3-oxazolidin-2-one
CID 69281903
propan-2-yl (4S)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 958458
3-[3-[(4R,5R)-5-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-4-yl]phenyl]pyridine-2-carbonitrile
CID 69281890

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile?
The IUPAC name of 4-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile (CID 3451959) is 4-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile.
What is the SMILES notation for 4-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile?
The canonical SMILES for 4-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile is COc1cccc(C2NC(=S)NC(=O)C2C#N)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile?
The InChIKey is WURAQVDCBVJEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-17-8-4-2-3-7(5-8)10-9(6-13)11(16)15-12(18)14-10/h2-5,9-10H,1H3,(H2,14,15,16,18).
What are the key properties of 4-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile?
4-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile has a molecular weight of 261.31 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile is sourced from PubChem (CID 3451959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).