3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile

C10H13N3S — CID 130544285

IUPAC3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(c2nncs2)C1
InChIInChI=1S/C10H13N3S/c1-8-3-2-4-10(5-8,6-11)9-13-12-7-14-9/h7-8H,2-5H2,1H3
InChIKeyWTQRXLGTRPFQNZ-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.51
Rot. Bonds1

About 3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile

3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile (PubChem CID 130544285) has the molecular formula C10H13N3S and a molecular weight of 207.30 g/mol. Its IUPAC name is 3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile
PubChem CID130544285
Molecular FormulaC10H13N3S
Molecular Weight207.30 g/mol
Exact Mass207.08
IUPAC Name3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(c2nncs2)C1
InChIInChI=1S/C10H13N3S/c1-8-3-2-4-10(5-8,6-11)9-13-12-7-14-9/h7-8H,2-5H2,1H3
InChIKeyWTQRXLGTRPFQNZ-UHFFFAOYSA-N
XLogP2.51
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-Methylcyclohexyl)-1,3,4-thiadiazole
CID 140914053
4-(1,3,4-Thiadiazol-2-yl)cyclohexanecarbonitrile
CID 146393332
3-Methyl-1-(1,3,4-thiadiazol-2-yl)cyclopentane-1-carbonitrile
CID 130544106
1-(1,3,4-Thiadiazol-2-yl)cyclopentane-1-carbonitrile
CID 130544123
2-(1,3,4-Thiadiazol-2-yl)bicyclo[2.2.1]heptane-2-carbonitrile
CID 130544487
2-Methyl-1-(1,3,4-thiadiazol-2-yl)cyclopentane-1-carbonitrile
CID 130834433
2-(1-Methylcyclohexyl)-1,3,4-thiadiazole
CID 156836922

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile (CID 130544285) is 3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile is CC1CCCC(C#N)(c2nncs2)C1.
What is the InChIKey of 3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile?
The InChIKey is WTQRXLGTRPFQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3S/c1-8-3-2-4-10(5-8,6-11)9-13-12-7-14-9/h7-8H,2-5H2,1H3.
What are the key properties of 3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile?
3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile has a molecular weight of 207.30 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 130544285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).