1-amino-1-pentan-2-ylthiourea

C6H15N3S — CID 174854687

IUPAC1-amino-1-pentan-2-ylthiourea
SMILESCCCC(C)N(N)C(N)=S
InChIInChI=1S/C6H15N3S/c1-3-4-5(2)9(8)6(7)10/h5H,3-4,8H2,1-2H3,(H2,7,10)
InChIKeyNXNKKKVYXOZPSB-UHFFFAOYSA-N
MW161.27 g/mol
LogP0.59
Rot. Bonds3

About 1-amino-1-pentan-2-ylthiourea

1-amino-1-pentan-2-ylthiourea (PubChem CID 174854687) has the molecular formula C6H15N3S and a molecular weight of 161.27 g/mol. Its IUPAC name is 1-amino-1-pentan-2-ylthiourea.

Molecular Properties

Compound Name1-amino-1-pentan-2-ylthiourea
PubChem CID174854687
Molecular FormulaC6H15N3S
Molecular Weight161.27 g/mol
Exact Mass161.10
IUPAC Name1-amino-1-pentan-2-ylthiourea
SMILESCCCC(C)N(N)C(N)=S
InChIInChI=1S/C6H15N3S/c1-3-4-5(2)9(8)6(7)10/h5H,3-4,8H2,1-2H3,(H2,7,10)
InChIKeyNXNKKKVYXOZPSB-UHFFFAOYSA-N
XLogP0.59
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.27
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-1-pentan-2-ylthiourea 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

Amino-isopropylisothiourea
CID 20847906
1-pentan-2-yl-2H-tetrazole-5-thione
CID 20652922
1-Amino-1-cyclopropylthiourea
CID 20849946
1-Amino-1-cyclopentylthiourea
CID 20849965
1-Amino-1-(3-methylbutyl)thiourea
CID 20849967
1-Amino-1-pentylthiourea
CID 20849971
1-Amino-1-cyclohexylthiourea
CID 22299106
1-Amino-1-butylthiourea
CID 22301220
1-Amino-1-propylthiourea
CID 22301223
1-(2-Methylpropyl)hydrazine-1-carbothioamide
CID 55290675
1-Hydrazinyl-1-pentylthiourea
CID 88828825
Amino-butyl-carbamothioyl-methylazanium
CID 20849954

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-pentan-2-ylthiourea?
The IUPAC name of 1-amino-1-pentan-2-ylthiourea (CID 174854687) is 1-amino-1-pentan-2-ylthiourea.
What is the SMILES notation for 1-amino-1-pentan-2-ylthiourea?
The canonical SMILES for 1-amino-1-pentan-2-ylthiourea is CCCC(C)N(N)C(N)=S.
What is the InChIKey of 1-amino-1-pentan-2-ylthiourea?
The InChIKey is NXNKKKVYXOZPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3S/c1-3-4-5(2)9(8)6(7)10/h5H,3-4,8H2,1-2H3,(H2,7,10).
What are the key properties of 1-amino-1-pentan-2-ylthiourea?
1-amino-1-pentan-2-ylthiourea has a molecular weight of 161.27 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-pentan-2-ylthiourea is sourced from PubChem (CID 174854687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).