5-[(3,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazole-2-carbonitrile

C11H16N4S — CID 167779164

IUPAC5-[(3,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazole-2-carbonitrile
SMILESCC1(C)CCCC(Nc2nnc(C#N)s2)C1
InChIInChI=1S/C11H16N4S/c1-11(2)5-3-4-8(6-11)13-10-15-14-9(7-12)16-10/h8H,3-6H2,1-2H3,(H,13,15)
InChIKeyPSYCZAUCUADUCA-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.79
Rot. Bonds2

About 5-[(3,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazole-2-carbonitrile

5-[(3,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazole-2-carbonitrile (PubChem CID 167779164) has the molecular formula C11H16N4S and a molecular weight of 236.34 g/mol. Its IUPAC name is 5-[(3,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazole-2-carbonitrile.

Molecular Properties

Compound Name5-[(3,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazole-2-carbonitrile
PubChem CID167779164
Molecular FormulaC11H16N4S
Molecular Weight236.34 g/mol
Exact Mass236.11
IUPAC Name5-[(3,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazole-2-carbonitrile
SMILESCC1(C)CCCC(Nc2nnc(C#N)s2)C1
InChIInChI=1S/C11H16N4S/c1-11(2)5-3-4-8(6-11)13-10-15-14-9(7-12)16-10/h8H,3-6H2,1-2H3,(H,13,15)
InChIKeyPSYCZAUCUADUCA-UHFFFAOYSA-N
XLogP2.79
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazole-2-carbonitrile?
The IUPAC name of 5-[(3,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazole-2-carbonitrile (CID 167779164) is 5-[(3,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazole-2-carbonitrile.
What is the SMILES notation for 5-[(3,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazole-2-carbonitrile?
The canonical SMILES for 5-[(3,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazole-2-carbonitrile is CC1(C)CCCC(Nc2nnc(C#N)s2)C1.
What is the InChIKey of 5-[(3,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazole-2-carbonitrile?
The InChIKey is PSYCZAUCUADUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S/c1-11(2)5-3-4-8(6-11)13-10-15-14-9(7-12)16-10/h8H,3-6H2,1-2H3,(H,13,15).
What are the key properties of 5-[(3,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazole-2-carbonitrile?
5-[(3,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazole-2-carbonitrile has a molecular weight of 236.34 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazole-2-carbonitrile is sourced from PubChem (CID 167779164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).