4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile

C10H13N3S — CID 142661053

IUPAC4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile
SMILESCc1nnc(C2CCC(C#N)CC2)s1
InChIInChI=1S/C10H13N3S/c1-7-12-13-10(14-7)9-4-2-8(6-11)3-5-9/h8-9H,2-5H2,1H3
InChIKeyMRMHUOKYWKDEPU-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.64
Rot. Bonds1

About 4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile

4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile (PubChem CID 142661053) has the molecular formula C10H13N3S and a molecular weight of 207.30 g/mol. Its IUPAC name is 4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile
PubChem CID142661053
Molecular FormulaC10H13N3S
Molecular Weight207.30 g/mol
Exact Mass207.08
IUPAC Name4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile
SMILESCc1nnc(C2CCC(C#N)CC2)s1
InChIInChI=1S/C10H13N3S/c1-7-12-13-10(14-7)9-4-2-8(6-11)3-5-9/h8-9H,2-5H2,1H3
InChIKeyMRMHUOKYWKDEPU-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Difluoromethyl)-5-(4-methylcyclohexyl)-1,3,4-thiadiazole
CID 153456388
2,5-Bis(4-methylcyclohexyl)-1,3,4-thiadiazole
CID 18714561
2-Cyclohexyl-5-methyl-1,3,4-thiadiazole
CID 58853370
2-Tert-butyl-5-(4-methylcyclohexyl)-1,3,4-thiadiazole
CID 59476461
2-Ethyl-5-(4-ethylcyclohexyl)-1,3,4-thiadiazole
CID 70849933
2-Tert-butyl-5-(4-ethylcyclohexyl)-1,3,4-thiadiazole
CID 70849963
2-Cyclohexyl-5-propan-2-yl-1,3,4-thiadiazole
CID 71131073
2-Methyl-5-(4-methylcyclohexyl)-1,3,4-thiadiazole
CID 89949743
2-Heptan-3-yl-5-methyl-1,3,4-thiadiazole
CID 129259877
2-Heptan-4-yl-5-methyl-1,3,4-thiadiazole
CID 129260132
2-Heptan-3-yl-5-propan-2-yl-1,3,4-thiadiazole
CID 142514292
2-Cyclohexyl-5-propan-2-yl-1,3,4-thiadiazole;ethane
CID 142514313

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile (CID 142661053) is 4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile is Cc1nnc(C2CCC(C#N)CC2)s1.
What is the InChIKey of 4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile?
The InChIKey is MRMHUOKYWKDEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3S/c1-7-12-13-10(14-7)9-4-2-8(6-11)3-5-9/h8-9H,2-5H2,1H3.
What are the key properties of 4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile?
4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile has a molecular weight of 207.30 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 142661053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).