3-amino-N-hexyl-1,2,4-triazole-1-carbothioamide

C9H17N5S — CID 10823193

IUPAC3-amino-N-hexyl-1,2,4-triazole-1-carbothioamide
SMILESCCCCCCNC(=S)n1cnc(N)n1
InChIInChI=1S/C9H17N5S/c1-2-3-4-5-6-11-9(15)14-7-12-8(10)13-14/h7H,2-6H2,1H3,(H2,10,13)(H,11,15)
InChIKeyRVJFHTSTLKLERL-UHFFFAOYSA-N
MW227.34 g/mol
LogP1.16
Rot. Bonds5

About 3-amino-N-hexyl-1,2,4-triazole-1-carbothioamide

3-amino-N-hexyl-1,2,4-triazole-1-carbothioamide (PubChem CID 10823193) has the molecular formula C9H17N5S and a molecular weight of 227.34 g/mol. Its IUPAC name is 3-amino-N-hexyl-1,2,4-triazole-1-carbothioamide.

Molecular Properties

Compound Name3-amino-N-hexyl-1,2,4-triazole-1-carbothioamide
PubChem CID10823193
Molecular FormulaC9H17N5S
Molecular Weight227.34 g/mol
Exact Mass227.12
IUPAC Name3-amino-N-hexyl-1,2,4-triazole-1-carbothioamide
SMILESCCCCCCNC(=S)n1cnc(N)n1
InChIInChI=1S/C9H17N5S/c1-2-3-4-5-6-11-9(15)14-7-12-8(10)13-14/h7H,2-6H2,1H3,(H2,10,13)(H,11,15)
InChIKeyRVJFHTSTLKLERL-UHFFFAOYSA-N
XLogP1.16
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.34
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-N-hexyl-1,2,4-triazole-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-amino-3-decylthiourea
CID 4614128
3-amino-N-hexylpyrazole-1-carboxamide
CID 134862016
pentylthiourea;hydrochloride
CID 87769181
O-butyl N-octylcarbamothioate
CID 3037485
N-pentylpyrrolidine-1-carbothioamide
CID 127515670
1-octyl-1,2,4-triazol-3-amine
CID 60911063
1-hexyl-1,2,4-triazol-3-amine
CID 60910939
1-N,3-N,5-N-tridodecylbenzene-1,3,5-tricarbothioamide
CID 102100264
1-butyl-3-heptylthiourea
CID 19650868
(3-amino-1,2,4-triazol-1-yl)-(4-hexoxyphenyl)methanone
CID 659941
4-amino-N-hexyl-1-methylpyrazole-3-carboxamide
CID 65354108
3-amino-N-hexylpyrazine-2-carboxamide
CID 32647019

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-hexyl-1,2,4-triazole-1-carbothioamide?
The IUPAC name of 3-amino-N-hexyl-1,2,4-triazole-1-carbothioamide (CID 10823193) is 3-amino-N-hexyl-1,2,4-triazole-1-carbothioamide.
What is the SMILES notation for 3-amino-N-hexyl-1,2,4-triazole-1-carbothioamide?
The canonical SMILES for 3-amino-N-hexyl-1,2,4-triazole-1-carbothioamide is CCCCCCNC(=S)n1cnc(N)n1.
What is the InChIKey of 3-amino-N-hexyl-1,2,4-triazole-1-carbothioamide?
The InChIKey is RVJFHTSTLKLERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5S/c1-2-3-4-5-6-11-9(15)14-7-12-8(10)13-14/h7H,2-6H2,1H3,(H2,10,13)(H,11,15).
What are the key properties of 3-amino-N-hexyl-1,2,4-triazole-1-carbothioamide?
3-amino-N-hexyl-1,2,4-triazole-1-carbothioamide has a molecular weight of 227.34 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-hexyl-1,2,4-triazole-1-carbothioamide is sourced from PubChem (CID 10823193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).