1-amino-3-(4,4,4-trifluorobutyl)thiourea

C5H10F3N3S — CID 115520715

IUPAC1-amino-3-(4,4,4-trifluorobutyl)thiourea
SMILESNNC(=S)NCCCC(F)(F)F
InChIInChI=1S/C5H10F3N3S/c6-5(7,8)2-1-3-10-4(12)11-9/h1-3,9H2,(H2,10,11,12)
InChIKeyUCYZAZXSWYKODS-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.67
Rot. Bonds3

About 1-amino-3-(4,4,4-trifluorobutyl)thiourea

1-amino-3-(4,4,4-trifluorobutyl)thiourea (PubChem CID 115520715) has the molecular formula C5H10F3N3S and a molecular weight of 201.22 g/mol. Its IUPAC name is 1-amino-3-(4,4,4-trifluorobutyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(4,4,4-trifluorobutyl)thiourea
PubChem CID115520715
Molecular FormulaC5H10F3N3S
Molecular Weight201.22 g/mol
Exact Mass201.05
IUPAC Name1-amino-3-(4,4,4-trifluorobutyl)thiourea
SMILESNNC(=S)NCCCC(F)(F)F
InChIInChI=1S/C5H10F3N3S/c6-5(7,8)2-1-3-10-4(12)11-9/h1-3,9H2,(H2,10,11,12)
InChIKeyUCYZAZXSWYKODS-UHFFFAOYSA-N
XLogP0.67
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.67
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
n-Propylhydrazinecarbothioamide
CID 1810736
1-Amino-3-(2,2,2-trifluoroethyl)thiourea
CID 33788311
1-Amino-3-(2,2-difluoroethyl)thiourea
CID 115407686
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-(5,5,5-trifluoropentyl)thiourea
CID 115520716
1-Amino-3-(2-fluoroethyl)thiourea
CID 130504363
1-Amino-3-(4-fluorobutyl)thiourea
CID 130592976
1-Amino-3-(3,3-difluorobutyl)thiourea
CID 130782605
1-Amino-3-(4,4-difluorocyclohexyl)thiourea
CID 131048777

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(4,4,4-trifluorobutyl)thiourea?
The IUPAC name of 1-amino-3-(4,4,4-trifluorobutyl)thiourea (CID 115520715) is 1-amino-3-(4,4,4-trifluorobutyl)thiourea.
What is the SMILES notation for 1-amino-3-(4,4,4-trifluorobutyl)thiourea?
The canonical SMILES for 1-amino-3-(4,4,4-trifluorobutyl)thiourea is NNC(=S)NCCCC(F)(F)F.
What is the InChIKey of 1-amino-3-(4,4,4-trifluorobutyl)thiourea?
The InChIKey is UCYZAZXSWYKODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F3N3S/c6-5(7,8)2-1-3-10-4(12)11-9/h1-3,9H2,(H2,10,11,12).
What are the key properties of 1-amino-3-(4,4,4-trifluorobutyl)thiourea?
1-amino-3-(4,4,4-trifluorobutyl)thiourea has a molecular weight of 201.22 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(4,4,4-trifluorobutyl)thiourea is sourced from PubChem (CID 115520715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).