(4R,5R)-4-(furan-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile

C9H7N3O2S — CID 92529043

IUPAC(4R,5R)-4-(furan-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile
SMILESN#C[C@@H]1C(=O)NC(=S)N[C@H]1c1ccco1
InChIInChI=1S/C9H7N3O2S/c10-4-5-7(6-2-1-3-14-6)11-9(15)12-8(5)13/h1-3,5,7H,(H2,11,12,13,15)/t5-,7+/m0/s1
InChIKeyGSWPIGZIDIXRMA-CAHLUQPWSA-N
MW221.24 g/mol
LogP0.46
Rot. Bonds1

About (4R,5R)-4-(furan-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile

(4R,5R)-4-(furan-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile (PubChem CID 92529043) has the molecular formula C9H7N3O2S and a molecular weight of 221.24 g/mol. Its IUPAC name is (4R,5R)-4-(furan-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile.

Molecular Properties

Compound Name(4R,5R)-4-(furan-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile
PubChem CID92529043
Molecular FormulaC9H7N3O2S
Molecular Weight221.24 g/mol
Exact Mass221.03
IUPAC Name(4R,5R)-4-(furan-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile
SMILESN#C[C@@H]1C(=O)NC(=S)N[C@H]1c1ccco1
InChIInChI=1S/C9H7N3O2S/c10-4-5-7(6-2-1-3-14-6)11-9(15)12-8(5)13/h1-3,5,7H,(H2,11,12,13,15)/t5-,7+/m0/s1
InChIKeyGSWPIGZIDIXRMA-CAHLUQPWSA-N
XLogP0.46
TPSA78.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,5R)-4-(furan-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile 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

4-(4-cyanophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile
CID 73235597
4-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile
CID 3451959
6-(4-bromophenyl)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 23851364
(4R,5S)-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile
CID 92529031
3-amino-4-(furan-2-yl)azetidin-2-one
CID 82417177
(3S,4S)-4-(furan-2-yl)-3-prop-1-en-2-ylazetidin-2-one
CID 131123234
2-[[5-cyano-4-(furan-2-yl)-6-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 78217807
N-(2-cyanophenyl)-2-oxo-2-(5-oxo-2-sulfanylideneimidazolidin-4-yl)acetamide
CID 3004331
methyl 5-cyano-4-[2-(furan-2-yl)-2-oxoethyl]-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate
CID 4027497
5-(furan-2-yl)-2-oxoimidazolidine-4-carboxylic acid
CID 112710445
(4S,5R)-5-(difluoromethyl)-4-(furan-2-yl)-1,3-oxazolidin-2-one
CID 10867400
(1R,5R)-1,5-bis(furan-2-yl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
CID 40621139

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-(furan-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile?
The IUPAC name of (4R,5R)-4-(furan-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile (CID 92529043) is (4R,5R)-4-(furan-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile.
What is the SMILES notation for (4R,5R)-4-(furan-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile?
The canonical SMILES for (4R,5R)-4-(furan-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile is N#C[C@@H]1C(=O)NC(=S)N[C@H]1c1ccco1.
What is the InChIKey of (4R,5R)-4-(furan-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile?
The InChIKey is GSWPIGZIDIXRMA-CAHLUQPWSA-N. The full InChI is InChI=1S/C9H7N3O2S/c10-4-5-7(6-2-1-3-14-6)11-9(15)12-8(5)13/h1-3,5,7H,(H2,11,12,13,15)/t5-,7+/m0/s1.
What are the key properties of (4R,5R)-4-(furan-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile?
(4R,5R)-4-(furan-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile has a molecular weight of 221.24 g/mol, XLogP of 0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(furan-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile is sourced from PubChem (CID 92529043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).