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

C8H8F3N3S — CID 2777721

IUPAC1-amino-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESNNC(=S)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C8H8F3N3S/c9-8(10,11)5-1-3-6(4-2-5)13-7(15)14-12/h1-4H,12H2,(H2,13,14,15)
InChIKeyNWPGZYRPTJGBPI-UHFFFAOYSA-N
MW235.23 g/mol
LogP1.87
Rot. Bonds1

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

1-amino-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 2777721) has the molecular formula C8H8F3N3S and a molecular weight of 235.23 g/mol. Its IUPAC name is 1-amino-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-amino-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID2777721
Molecular FormulaC8H8F3N3S
Molecular Weight235.23 g/mol
Exact Mass235.04
IUPAC Name1-amino-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESNNC(=S)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C8H8F3N3S/c9-8(10,11)5-1-3-6(4-2-5)13-7(15)14-12/h1-4H,12H2,(H2,13,14,15)
InChIKeyNWPGZYRPTJGBPI-UHFFFAOYSA-N
XLogP1.87
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 51.87
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-amino-3-[4-(trifluoromethyl)phenyl]thiourea (CID 2777721) is 1-amino-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-amino-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-amino-3-[4-(trifluoromethyl)phenyl]thiourea is NNC(=S)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-amino-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is NWPGZYRPTJGBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3S/c9-8(10,11)5-1-3-6(4-2-5)13-7(15)14-12/h1-4H,12H2,(H2,13,14,15).
What are the key properties of 1-amino-3-[4-(trifluoromethyl)phenyl]thiourea?
1-amino-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 235.23 g/mol, XLogP of 1.87, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2777721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).