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

C9H11N3S — CID 146393332

IUPAC4-(1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile
SMILESN#CC1CCC(c2nncs2)CC1
InChIInChI=1S/C9H11N3S/c10-5-7-1-3-8(4-2-7)9-12-11-6-13-9/h6-8H,1-4H2
InChIKeyBQQNZKRWTFODIL-UHFFFAOYSA-N
MW193.27 g/mol
LogP2.34
Rot. Bonds1

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

4-(1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile (PubChem CID 146393332) has the molecular formula C9H11N3S and a molecular weight of 193.27 g/mol. Its IUPAC name is 4-(1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile
PubChem CID146393332
Molecular FormulaC9H11N3S
Molecular Weight193.27 g/mol
Exact Mass193.07
IUPAC Name4-(1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile
SMILESN#CC1CCC(c2nncs2)CC1
InChIInChI=1S/C9H11N3S/c10-5-7-1-3-8(4-2-7)9-12-11-6-13-9/h6-8H,1-4H2
InChIKeyBQQNZKRWTFODIL-UHFFFAOYSA-N
XLogP2.34
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Cyclohexyl-1,3,4-thiadiazole
CID 19698736
2-(2-Ethylhexyl)-1,3,4-thiadiazole
CID 20427074
2-(4-Ethylcyclohexyl)-1,3,4-thiadiazole
CID 68309407
2-(Cyclopentylmethyl)-1,3,4-thiadiazole
CID 91072838
2-Heptan-4-yl-1,3,4-thiadiazole
CID 123906730
2-Hexan-3-yl-1,3,4-thiadiazole
CID 129260173
2-Heptan-3-yl-1,3,4-thiadiazole
CID 137419708
2-(4-Propan-2-ylcyclohexyl)-1,3,4-thiadiazole
CID 139316357
2-(3-Methylcyclohexyl)-1,3,4-thiadiazole
CID 140914053
4-(5-Methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile
CID 142661053
2-(4-Methylcyclohexyl)-1,3,4-thiadiazole
CID 147802295
2-[(3S)-heptan-3-yl]-1,3,4-thiadiazole
CID 153404904

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-(1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile (CID 146393332) is 4-(1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile is N#CC1CCC(c2nncs2)CC1.
What is the InChIKey of 4-(1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile?
The InChIKey is BQQNZKRWTFODIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S/c10-5-7-1-3-8(4-2-7)9-12-11-6-13-9/h6-8H,1-4H2.
What are the key properties of 4-(1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile?
4-(1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile has a molecular weight of 193.27 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,4-thiadiazol-2-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 146393332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).