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'}

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Related Compounds

((Thiophen-2-yl)methyl)urea
CID 2799110
N,N'-dimethyl-N-[(thiophen-2-yl)methyl]urea
CID 53016462
1,3-Dimethyl-1-((5-methylthiophen-2-yl)methyl)urea
CID 53016463
N'-ethyl-N-methyl-N-[(5-methylthiophen-2-yl)methyl]urea
CID 53016485
3-fluoro-N-[(5-methylthiophen-2-yl)methyl]azetidine-1-carboxamide
CID 126772152
3-fluoro-N-(thiophen-2-ylmethyl)azetidine-1-carboxamide
CID 132354167
1-Hydroxy-1-[5-(6,6,6-trifluorohexyl)thien-2-yl methyl]urea
CID 54212794
2,2,2-trifluoro-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 62727313
6-Amino-5-fluoro-1-(thiophen-2-ylmethyl)pyrimidin-2-one
CID 71256558
4-(Methylthio)-1-{[5-(trifluoromethyl)thiophen-2-yl]methyl}-1,3,5-triazin-2(1H)-one
CID 117839428
4-Amino-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
CID 117848954
4-Methyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
CID 117849185

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).