1-amino-3-hexylthiourea

C7H17N3S — CID 2759283

IUPAC1-amino-3-hexylthiourea
SMILESCCCCCCNC(=S)NN
InChIInChI=1S/C7H17N3S/c1-2-3-4-5-6-9-7(11)10-8/h2-6,8H2,1H3,(H2,9,10,11)
InChIKeyJYGCXTZCHMEVCG-UHFFFAOYSA-N
MW175.30 g/mol
LogP0.90
Rot. Bonds5

About 1-amino-3-hexylthiourea

1-amino-3-hexylthiourea (PubChem CID 2759283) has the molecular formula C7H17N3S and a molecular weight of 175.30 g/mol. Its IUPAC name is 1-amino-3-hexylthiourea.

Molecular Properties

Compound Name1-amino-3-hexylthiourea
PubChem CID2759283
Molecular FormulaC7H17N3S
Molecular Weight175.30 g/mol
Exact Mass175.11
IUPAC Name1-amino-3-hexylthiourea
SMILESCCCCCCNC(=S)NN
InChIInChI=1S/C7H17N3S/c1-2-3-4-5-6-9-7(11)10-8/h2-6,8H2,1H3,(H2,9,10,11)
InChIKeyJYGCXTZCHMEVCG-UHFFFAOYSA-N
XLogP0.90
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-amino-3-hexylthiourea 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

4-Cyclohexylthiosemicarbazide
CID 722813
N1-cyclododecylhydrazine-1-carbothioamide
CID 2730977
3-Amino-1-butylthiourea
CID 1810303
4-Octyl-3-thiosemicarbazide
CID 2760251
n-Propylhydrazinecarbothioamide
CID 1810736
3-Amino-1-(2-methylheptyl)thiourea
CID 3487726
N,N'-dibutylhydrazine-1,2-dicarbothioamide
CID 5386096
n-Cyclohexyl-2,2-dimethylhydrazine-1-carbothioamide
CID 2307646
N-Hexadecylhydrazinecarbothioamide
CID 4439565
1-Amino-3-octadecylthiourea
CID 4032100
1-Amino-3-(5,5,5-trifluoropentyl)thiourea
CID 115520716
2-(Pentylcarbamothioyl)hydrazine-1-carboxamide
CID 3705847

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-hexylthiourea?
The IUPAC name of 1-amino-3-hexylthiourea (CID 2759283) is 1-amino-3-hexylthiourea.
What is the SMILES notation for 1-amino-3-hexylthiourea?
The canonical SMILES for 1-amino-3-hexylthiourea is CCCCCCNC(=S)NN.
What is the InChIKey of 1-amino-3-hexylthiourea?
The InChIKey is JYGCXTZCHMEVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3S/c1-2-3-4-5-6-9-7(11)10-8/h2-6,8H2,1H3,(H2,9,10,11).
What are the key properties of 1-amino-3-hexylthiourea?
1-amino-3-hexylthiourea has a molecular weight of 175.30 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-hexylthiourea is sourced from PubChem (CID 2759283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).