1-amino-3-(5,5,5-trifluoropentyl)thiourea

C6H12F3N3S — CID 115520716

IUPAC1-amino-3-(5,5,5-trifluoropentyl)thiourea
SMILESNNC(=S)NCCCCC(F)(F)F
InChIInChI=1S/C6H12F3N3S/c7-6(8,9)3-1-2-4-11-5(13)12-10/h1-4,10H2,(H2,11,12,13)
InChIKeyJBDMHFBJZPIASZ-UHFFFAOYSA-N
MW215.24 g/mol
LogP1.06
Rot. Bonds4

About 1-amino-3-(5,5,5-trifluoropentyl)thiourea

1-amino-3-(5,5,5-trifluoropentyl)thiourea (PubChem CID 115520716) has the molecular formula C6H12F3N3S and a molecular weight of 215.24 g/mol. Its IUPAC name is 1-amino-3-(5,5,5-trifluoropentyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(5,5,5-trifluoropentyl)thiourea
PubChem CID115520716
Molecular FormulaC6H12F3N3S
Molecular Weight215.24 g/mol
Exact Mass215.07
IUPAC Name1-amino-3-(5,5,5-trifluoropentyl)thiourea
SMILESNNC(=S)NCCCCC(F)(F)F
InChIInChI=1S/C6H12F3N3S/c7-6(8,9)3-1-2-4-11-5(13)12-10/h1-4,10H2,(H2,11,12,13)
InChIKeyJBDMHFBJZPIASZ-UHFFFAOYSA-N
XLogP1.06
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.24
LogP ≤ 51.06
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-Hexyl-3-thiosemicarbazide
CID 2759283
1-Methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)thiourea
CID 172699335
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-(4-fluorobutyl)thiourea
CID 130592976
1-Amino-3-(3,3-difluorobutyl)thiourea
CID 130782605
1-Amino-3-(4,4-difluorocyclohexyl)thiourea
CID 131048777
N-pentylhydrazinecarbothioamide
CID 2513311
1-Amino-3-(6-aminohexyl)thiourea
CID 55281362

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(5,5,5-trifluoropentyl)thiourea?
The IUPAC name of 1-amino-3-(5,5,5-trifluoropentyl)thiourea (CID 115520716) is 1-amino-3-(5,5,5-trifluoropentyl)thiourea.
What is the SMILES notation for 1-amino-3-(5,5,5-trifluoropentyl)thiourea?
The canonical SMILES for 1-amino-3-(5,5,5-trifluoropentyl)thiourea is NNC(=S)NCCCCC(F)(F)F.
What is the InChIKey of 1-amino-3-(5,5,5-trifluoropentyl)thiourea?
The InChIKey is JBDMHFBJZPIASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3N3S/c7-6(8,9)3-1-2-4-11-5(13)12-10/h1-4,10H2,(H2,11,12,13).
What are the key properties of 1-amino-3-(5,5,5-trifluoropentyl)thiourea?
1-amino-3-(5,5,5-trifluoropentyl)thiourea has a molecular weight of 215.24 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(5,5,5-trifluoropentyl)thiourea is sourced from PubChem (CID 115520716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).