1-amino-3-(4-fluorobutyl)thiourea

C5H12FN3S — CID 130592976

IUPAC1-amino-3-(4-fluorobutyl)thiourea
SMILESNNC(=S)NCCCCF
InChIInChI=1S/C5H12FN3S/c6-3-1-2-4-8-5(10)9-7/h1-4,7H2,(H2,8,9,10)
InChIKeyAJVFJCCDVDWLPT-UHFFFAOYSA-N
MW165.24 g/mol
LogP0.07
Rot. Bonds4

About 1-amino-3-(4-fluorobutyl)thiourea

1-amino-3-(4-fluorobutyl)thiourea (PubChem CID 130592976) has the molecular formula C5H12FN3S and a molecular weight of 165.24 g/mol. Its IUPAC name is 1-amino-3-(4-fluorobutyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(4-fluorobutyl)thiourea
PubChem CID130592976
Molecular FormulaC5H12FN3S
Molecular Weight165.24 g/mol
Exact Mass165.07
IUPAC Name1-amino-3-(4-fluorobutyl)thiourea
SMILESNNC(=S)NCCCCF
InChIInChI=1S/C5H12FN3S/c6-3-1-2-4-8-5(10)9-7/h1-4,7H2,(H2,8,9,10)
InChIKeyAJVFJCCDVDWLPT-UHFFFAOYSA-N
XLogP0.07
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 50.07
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

3-Amino-1-butylthiourea
CID 1810303
3-Amino-1-(3-methylbutyl)thiourea
CID 5151427
n-Propylhydrazinecarbothioamide
CID 1810736
3-Amino-1-butyl-3-methylthiourea
CID 2375050
3-Amino-1-cyclobutylthiourea
CID 52346214
4-Sec-butyl-thiosemicarbazide
CID 3962768
1-Amino-3-(cyclopropylmethyl)thiourea
CID 28934672
1-Amino-3-(3,3,3-trifluoropropyl)thiourea
CID 63227135
1-Amino-3-(4,4,4-trifluorobutan-2-yl)thiourea
CID 105934286
1-Amino-3-(2,2,3,3-tetrafluoropropyl)thiourea
CID 106294697
1-Amino-3-(4,4,4-trifluorobutyl)thiourea
CID 115520715
1-Amino-3-(5,5,5-trifluoropentyl)thiourea
CID 115520716

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(4-fluorobutyl)thiourea?
The IUPAC name of 1-amino-3-(4-fluorobutyl)thiourea (CID 130592976) is 1-amino-3-(4-fluorobutyl)thiourea.
What is the SMILES notation for 1-amino-3-(4-fluorobutyl)thiourea?
The canonical SMILES for 1-amino-3-(4-fluorobutyl)thiourea is NNC(=S)NCCCCF.
What is the InChIKey of 1-amino-3-(4-fluorobutyl)thiourea?
The InChIKey is AJVFJCCDVDWLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12FN3S/c6-3-1-2-4-8-5(10)9-7/h1-4,7H2,(H2,8,9,10).
What are the key properties of 1-amino-3-(4-fluorobutyl)thiourea?
1-amino-3-(4-fluorobutyl)thiourea has a molecular weight of 165.24 g/mol, XLogP of 0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(4-fluorobutyl)thiourea is sourced from PubChem (CID 130592976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).