N-cyclohexyl-1,2,4-triazole-1-carbothioamide

C9H14N4S — CID 10703674

IUPACN-cyclohexyl-1,2,4-triazole-1-carbothioamide
SMILESS=C(NC1CCCCC1)n1cncn1
InChIInChI=1S/C9H14N4S/c14-9(13-7-10-6-11-13)12-8-4-2-1-3-5-8/h6-8H,1-5H2,(H,12,14)
InChIKeyQLEZOOJSWPRITJ-UHFFFAOYSA-N
MW210.31 g/mol
LogP1.33
Rot. Bonds1

About N-cyclohexyl-1,2,4-triazole-1-carbothioamide

N-cyclohexyl-1,2,4-triazole-1-carbothioamide (PubChem CID 10703674) has the molecular formula C9H14N4S and a molecular weight of 210.31 g/mol. Its IUPAC name is N-cyclohexyl-1,2,4-triazole-1-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-1,2,4-triazole-1-carbothioamide
PubChem CID10703674
Molecular FormulaC9H14N4S
Molecular Weight210.31 g/mol
Exact Mass210.09
IUPAC NameN-cyclohexyl-1,2,4-triazole-1-carbothioamide
SMILESS=C(NC1CCCCC1)n1cncn1
InChIInChI=1S/C9H14N4S/c14-9(13-7-10-6-11-13)12-8-4-2-1-3-5-8/h6-8H,1-5H2,(H,12,14)
InChIKeyQLEZOOJSWPRITJ-UHFFFAOYSA-N
XLogP1.33
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.31
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Amino-1-[cyclohexylamino(thiocarbonyl)]-1H-1,2,4-triazole
CID 10609247
5-Amino-1-[n-propylamino(thiocarbonyl)]-1H-1,2,4-triazole
CID 10773875
5-amino-N-hexyl-1,2,4-triazole-1-carbothioamide
CID 10775687
5-amino-N-butyl-1,2,4-triazole-1-carbothioamide
CID 10845693
1-cyclohexyl-1H-1,2,4-triazol-3-amine
CID 60911959
1-cyclohexyl-3-(1H-1,2,4-triazol-5-yl)thiourea
CID 3500979
3-amino-1-[n-propylamino(thiocarbonyl)]-1H-1,2,4-triazole
CID 10845217
2-cyclohexyl-N-ethyl-1,2,4-triazol-3-amine
CID 58883308
1-cyclohexyl-N-ethyl-1,2,4-triazol-3-amine
CID 58883347
(1S,4S)-4-(1H-1,2,4-Triazol-1-yl)cyclohexanamine
CID 62808160
2-cyclohexyl-N-ethyl-1,2,4-triazol-3-amine;ethane
CID 90882940
1-cyclohexyl-N-ethyl-1,2,4-triazol-3-amine;ethane
CID 91311929

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1,2,4-triazole-1-carbothioamide?
The IUPAC name of N-cyclohexyl-1,2,4-triazole-1-carbothioamide (CID 10703674) is N-cyclohexyl-1,2,4-triazole-1-carbothioamide.
What is the SMILES notation for N-cyclohexyl-1,2,4-triazole-1-carbothioamide?
The canonical SMILES for N-cyclohexyl-1,2,4-triazole-1-carbothioamide is S=C(NC1CCCCC1)n1cncn1.
What is the InChIKey of N-cyclohexyl-1,2,4-triazole-1-carbothioamide?
The InChIKey is QLEZOOJSWPRITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4S/c14-9(13-7-10-6-11-13)12-8-4-2-1-3-5-8/h6-8H,1-5H2,(H,12,14).
What are the key properties of N-cyclohexyl-1,2,4-triazole-1-carbothioamide?
N-cyclohexyl-1,2,4-triazole-1-carbothioamide has a molecular weight of 210.31 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1,2,4-triazole-1-carbothioamide is sourced from PubChem (CID 10703674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).