3-(1-methoxy-3-methylbutan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

C14H17N3OS — CID 104714534

IUPAC3-(1-methoxy-3-methylbutan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESCOCC(C(C)C)n1c(=S)[nH]c2ccc(C#N)cc21
InChIInChI=1S/C14H17N3OS/c1-9(2)13(8-18-3)17-12-6-10(7-15)4-5-11(12)16-14(17)19/h4-6,9,13H,8H2,1-3H3,(H,16,19)
InChIKeyKNNXMXNCIATFFT-UHFFFAOYSA-N
MW275.38 g/mol
LogP3.41
Rot. Bonds4

About 3-(1-methoxy-3-methylbutan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

3-(1-methoxy-3-methylbutan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (PubChem CID 104714534) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 3-(1-methoxy-3-methylbutan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-(1-methoxy-3-methylbutan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
PubChem CID104714534
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name3-(1-methoxy-3-methylbutan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESCOCC(C(C)C)n1c(=S)[nH]c2ccc(C#N)cc21
InChIInChI=1S/C14H17N3OS/c1-9(2)13(8-18-3)17-12-6-10(7-15)4-5-11(12)16-14(17)19/h4-6,9,13H,8H2,1-3H3,(H,16,19)
InChIKeyKNNXMXNCIATFFT-UHFFFAOYSA-N
XLogP3.41
TPSA53.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1-methoxy-3-methylbutan-2-yl)-2-sulfanylidene-1H-benzimidazole-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

3-(1-methoxybutan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714513
3-pentan-3-yl-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 113444488
3-pent-4-en-2-yl-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 113466690
2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide
CID 104714639
3-(dicyclopropylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714338
2-sulfanylidene-3-(2,3,3-trimethylbutyl)-1H-benzimidazole-5-carbonitrile
CID 104714625
3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714642
4,5-difluoro-3-(1-methoxy-3-methylbutan-2-yl)-1H-benzimidazole-2-thione
CID 65047965
3-[1-(oxolan-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714275
2-sulfanylidene-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-5-carbonitrile
CID 104714560
3-(dimethylamino)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714615
3-(4-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714196

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxy-3-methylbutan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 3-(1-methoxy-3-methylbutan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (CID 104714534) is 3-(1-methoxy-3-methylbutan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-(1-methoxy-3-methylbutan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 3-(1-methoxy-3-methylbutan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is COCC(C(C)C)n1c(=S)[nH]c2ccc(C#N)cc21.
What is the InChIKey of 3-(1-methoxy-3-methylbutan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The InChIKey is KNNXMXNCIATFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-9(2)13(8-18-3)17-12-6-10(7-15)4-5-11(12)16-14(17)19/h4-6,9,13H,8H2,1-3H3,(H,16,19).
What are the key properties of 3-(1-methoxy-3-methylbutan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
3-(1-methoxy-3-methylbutan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile has a molecular weight of 275.38 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxy-3-methylbutan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 104714534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).