1-amino-1-butylthiourea

C5H13N3S — CID 22301220

IUPAC1-amino-1-butylthiourea
SMILESCCCCN(N)C(N)=S
InChIInChI=1S/C5H13N3S/c1-2-3-4-8(7)5(6)9/h2-4,7H2,1H3,(H2,6,9)
InChIKeyGZSZKEHPLROTFR-UHFFFAOYSA-N
MW147.25 g/mol
LogP0.21
Rot. Bonds3

About 1-amino-1-butylthiourea

1-amino-1-butylthiourea (PubChem CID 22301220) has the molecular formula C5H13N3S and a molecular weight of 147.25 g/mol. Its IUPAC name is 1-amino-1-butylthiourea.

Molecular Properties

Compound Name1-amino-1-butylthiourea
PubChem CID22301220
Molecular FormulaC5H13N3S
Molecular Weight147.25 g/mol
Exact Mass147.08
IUPAC Name1-amino-1-butylthiourea
SMILESCCCCN(N)C(N)=S
InChIInChI=1S/C5H13N3S/c1-2-3-4-8(7)5(6)9/h2-4,7H2,1H3,(H2,6,9)
InChIKeyGZSZKEHPLROTFR-UHFFFAOYSA-N
XLogP0.21
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.25
LogP ≤ 50.21
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'}

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Related Compounds

3-Amino-1-butylthiourea
CID 1810303
3-Amino-1-butyl-3-methylthiourea
CID 2375050
1-Ethylhydrazine-1-carbothioamide
CID 13741852
Amino-isopropylisothiourea
CID 20847906
1-Amino-1-(3-methylbutyl)thiourea
CID 20849967
1-Amino-1-pentylthiourea
CID 20849971
1-Amino-1-propylthiourea
CID 22301223
1-Butyl-3-(methylamino)thiourea
CID 53765969
1-(2-Methylpropyl)hydrazine-1-carbothioamide
CID 55290675
1-Amino-1-(cyclopropylmethyl)thiourea
CID 87250355
1-(Carbamothioylamino)-1-propylthiourea
CID 87990565
3-Amino-1-butyl-1-(methylamino)thiourea
CID 88338613

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-butylthiourea?
The IUPAC name of 1-amino-1-butylthiourea (CID 22301220) is 1-amino-1-butylthiourea.
What is the SMILES notation for 1-amino-1-butylthiourea?
The canonical SMILES for 1-amino-1-butylthiourea is CCCCN(N)C(N)=S.
What is the InChIKey of 1-amino-1-butylthiourea?
The InChIKey is GZSZKEHPLROTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3S/c1-2-3-4-8(7)5(6)9/h2-4,7H2,1H3,(H2,6,9).
What are the key properties of 1-amino-1-butylthiourea?
1-amino-1-butylthiourea has a molecular weight of 147.25 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-butylthiourea is sourced from PubChem (CID 22301220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).