1-amino-3-[4-(trifluoromethoxy)phenyl]thiourea

C8H8F3N3OS — CID 2732842

IUPAC1-amino-3-[4-(trifluoromethoxy)phenyl]thiourea
SMILESNNC(=S)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C8H8F3N3OS/c9-8(10,11)15-6-3-1-5(2-4-6)13-7(16)14-12/h1-4H,12H2,(H2,13,14,16)
InChIKeyWVQIWFUZAIWEEJ-UHFFFAOYSA-N
MW251.23 g/mol
LogP1.75
Rot. Bonds2

About 1-amino-3-[4-(trifluoromethoxy)phenyl]thiourea

1-amino-3-[4-(trifluoromethoxy)phenyl]thiourea (PubChem CID 2732842) has the molecular formula C8H8F3N3OS and a molecular weight of 251.23 g/mol. Its IUPAC name is 1-amino-3-[4-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-amino-3-[4-(trifluoromethoxy)phenyl]thiourea
PubChem CID2732842
Molecular FormulaC8H8F3N3OS
Molecular Weight251.23 g/mol
Exact Mass251.03
IUPAC Name1-amino-3-[4-(trifluoromethoxy)phenyl]thiourea
SMILESNNC(=S)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C8H8F3N3OS/c9-8(10,11)15-6-3-1-5(2-4-6)13-7(16)14-12/h1-4H,12H2,(H2,13,14,16)
InChIKeyWVQIWFUZAIWEEJ-UHFFFAOYSA-N
XLogP1.75
TPSA59.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-(3,3-dimethylbutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 4303852
[4-(trifluoromethoxy)phenyl]urea
CID 2779224
1-amino-3-(4-phenoxyphenyl)thiourea
CID 2760348
N'-[4-(trifluoromethoxy)phenyl]propanediamide
CID 140529911
1-naphthalen-1-yl-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 19680322
N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride
CID 22420988
1-(4-fluoro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 53488982
1-(2,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 19680314
1-(2-chloro-4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 53489241
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
1-(5-chloro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 19680312
1-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 53489249

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-amino-3-[4-(trifluoromethoxy)phenyl]thiourea (CID 2732842) is 1-amino-3-[4-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-amino-3-[4-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-amino-3-[4-(trifluoromethoxy)phenyl]thiourea is NNC(=S)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-amino-3-[4-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is WVQIWFUZAIWEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3OS/c9-8(10,11)15-6-3-1-5(2-4-6)13-7(16)14-12/h1-4H,12H2,(H2,13,14,16).
What are the key properties of 1-amino-3-[4-(trifluoromethoxy)phenyl]thiourea?
1-amino-3-[4-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 251.23 g/mol, XLogP of 1.75, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 2732842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).