1-amino-3-pentylthiourea

C6H15N3S — CID 2513311

IUPAC1-amino-3-pentylthiourea
SMILESCCCCCNC(=S)NN
InChIInChI=1S/C6H15N3S/c1-2-3-4-5-8-6(10)9-7/h2-5,7H2,1H3,(H2,8,9,10)
InChIKeyXNTMPLHUDNWDCQ-UHFFFAOYSA-N
MW161.27 g/mol
LogP0.51
Rot. Bonds4

About 1-amino-3-pentylthiourea

1-amino-3-pentylthiourea (PubChem CID 2513311) has the molecular formula C6H15N3S and a molecular weight of 161.27 g/mol. Its IUPAC name is 1-amino-3-pentylthiourea.

Molecular Properties

Compound Name1-amino-3-pentylthiourea
PubChem CID2513311
Molecular FormulaC6H15N3S
Molecular Weight161.27 g/mol
Exact Mass161.10
IUPAC Name1-amino-3-pentylthiourea
SMILESCCCCCNC(=S)NN
InChIInChI=1S/C6H15N3S/c1-2-3-4-5-8-6(10)9-7/h2-5,7H2,1H3,(H2,8,9,10)
InChIKeyXNTMPLHUDNWDCQ-UHFFFAOYSA-N
XLogP0.51
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.27
LogP ≤ 50.51
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'}

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Related Compounds

4-Cyclohexylthiosemicarbazide
CID 722813
4-Ethyl-3-thiosemicarbazide
CID 1551780
3-Amino-1-butylthiourea
CID 1810303
4-Octyl-3-thiosemicarbazide
CID 2760251
3-Amino-1-(3-methylbutyl)thiourea
CID 5151427
n-Propylhydrazinecarbothioamide
CID 1810736
3-Amino-1-butyl-3-methylthiourea
CID 2375050
4-Isopropyl-3-thiosemicarbazide
CID 1809376
4-Hexyl-3-thiosemicarbazide
CID 2759283
1-Amino-3-(2,2-dimethylpropyl)thiourea
CID 2798089
3-Amino-1-(cyclobutylmethyl)thiourea
CID 43298783
N,N'-dibutylhydrazine-1,2-dicarbothioamide
CID 5386096

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-pentylthiourea?
The IUPAC name of 1-amino-3-pentylthiourea (CID 2513311) is 1-amino-3-pentylthiourea.
What is the SMILES notation for 1-amino-3-pentylthiourea?
The canonical SMILES for 1-amino-3-pentylthiourea is CCCCCNC(=S)NN.
What is the InChIKey of 1-amino-3-pentylthiourea?
The InChIKey is XNTMPLHUDNWDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3S/c1-2-3-4-5-8-6(10)9-7/h2-5,7H2,1H3,(H2,8,9,10).
What are the key properties of 1-amino-3-pentylthiourea?
1-amino-3-pentylthiourea has a molecular weight of 161.27 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-pentylthiourea is sourced from PubChem (CID 2513311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).