1-(aminomethylidene)-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea

C8H8F3N3OS — CID 174738774

IUPAC1-(aminomethylidene)-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea
SMILESNC=NC(=O)NCc1ccc(C(F)(F)F)s1
InChIInChI=1S/C8H8F3N3OS/c9-8(10,11)6-2-1-5(16-6)3-13-7(15)14-4-12/h1-2,4H,3H2,(H3,12,13,14,15)
InChIKeyFPZRBFSMPISLPL-UHFFFAOYSA-N
MW251.23 g/mol
LogP1.96
Rot. Bonds2

About 1-(aminomethylidene)-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea

1-(aminomethylidene)-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea (PubChem CID 174738774) has the molecular formula C8H8F3N3OS and a molecular weight of 251.23 g/mol. Its IUPAC name is 1-(aminomethylidene)-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(aminomethylidene)-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea
PubChem CID174738774
Molecular FormulaC8H8F3N3OS
Molecular Weight251.23 g/mol
Exact Mass251.03
IUPAC Name1-(aminomethylidene)-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea
SMILESNC=NC(=O)NCc1ccc(C(F)(F)F)s1
InChIInChI=1S/C8H8F3N3OS/c9-8(10,11)6-2-1-5(16-6)3-13-7(15)14-4-12/h1-2,4H,3H2,(H3,12,13,14,15)
InChIKeyFPZRBFSMPISLPL-UHFFFAOYSA-N
XLogP1.96
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-(aminomethylidene)-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethylidene)-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea?
The IUPAC name of 1-(aminomethylidene)-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea (CID 174738774) is 1-(aminomethylidene)-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea.
What is the SMILES notation for 1-(aminomethylidene)-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea?
The canonical SMILES for 1-(aminomethylidene)-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea is NC=NC(=O)NCc1ccc(C(F)(F)F)s1.
What is the InChIKey of 1-(aminomethylidene)-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea?
The InChIKey is FPZRBFSMPISLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3OS/c9-8(10,11)6-2-1-5(16-6)3-13-7(15)14-4-12/h1-2,4H,3H2,(H3,12,13,14,15).
What are the key properties of 1-(aminomethylidene)-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea?
1-(aminomethylidene)-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea has a molecular weight of 251.23 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethylidene)-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea is sourced from PubChem (CID 174738774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).