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

C9H15N5S — CID 10609247

IUPAC5-amino-N-cyclohexyl-1,2,4-triazole-1-carbothioamide
SMILESNc1ncnn1C(=S)NC1CCCCC1
InChIInChI=1S/C9H15N5S/c10-8-11-6-12-14(8)9(15)13-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,13,15)(H2,10,11,12)
InChIKeyXTYPOPJXQJCWTF-UHFFFAOYSA-N
MW225.32 g/mol
LogP0.92
Rot. Bonds1

About 5-amino-N-cyclohexyl-1,2,4-triazole-1-carbothioamide

5-amino-N-cyclohexyl-1,2,4-triazole-1-carbothioamide (PubChem CID 10609247) has the molecular formula C9H15N5S and a molecular weight of 225.32 g/mol. Its IUPAC name is 5-amino-N-cyclohexyl-1,2,4-triazole-1-carbothioamide.

Molecular Properties

Compound Name5-amino-N-cyclohexyl-1,2,4-triazole-1-carbothioamide
PubChem CID10609247
Molecular FormulaC9H15N5S
Molecular Weight225.32 g/mol
Exact Mass225.10
IUPAC Name5-amino-N-cyclohexyl-1,2,4-triazole-1-carbothioamide
SMILESNc1ncnn1C(=S)NC1CCCCC1
InChIInChI=1S/C9H15N5S/c10-8-11-6-12-14(8)9(15)13-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,13,15)(H2,10,11,12)
InChIKeyXTYPOPJXQJCWTF-UHFFFAOYSA-N
XLogP0.92
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Amino-1-[n-propylamino(thiocarbonyl)]-1H-1,2,4-triazole
CID 10773875
N-cyclohexyl-1,2,4-triazole-1-carbothioamide
CID 10703674
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 5-amino-N-cyclohexyl-1,2,4-triazole-1-carbothioamide?
The IUPAC name of 5-amino-N-cyclohexyl-1,2,4-triazole-1-carbothioamide (CID 10609247) is 5-amino-N-cyclohexyl-1,2,4-triazole-1-carbothioamide.
What is the SMILES notation for 5-amino-N-cyclohexyl-1,2,4-triazole-1-carbothioamide?
The canonical SMILES for 5-amino-N-cyclohexyl-1,2,4-triazole-1-carbothioamide is Nc1ncnn1C(=S)NC1CCCCC1.
What is the InChIKey of 5-amino-N-cyclohexyl-1,2,4-triazole-1-carbothioamide?
The InChIKey is XTYPOPJXQJCWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5S/c10-8-11-6-12-14(8)9(15)13-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,13,15)(H2,10,11,12).
What are the key properties of 5-amino-N-cyclohexyl-1,2,4-triazole-1-carbothioamide?
5-amino-N-cyclohexyl-1,2,4-triazole-1-carbothioamide has a molecular weight of 225.32 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-cyclohexyl-1,2,4-triazole-1-carbothioamide is sourced from PubChem (CID 10609247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).