1-[(4-cyano-2-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)urea

C14H12FN3OS — CID 56827508

IUPAC1-[(4-cyano-2-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)urea
SMILESN#Cc1ccc(CNC(=O)NCc2ccsc2)c(F)c1
InChIInChI=1S/C14H12FN3OS/c15-13-5-10(6-16)1-2-12(13)8-18-14(19)17-7-11-3-4-20-9-11/h1-5,9H,7-8H2,(H2,17,18,19)
InChIKeyIZBYVSRNRAQRJO-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.76
Rot. Bonds4

About 1-[(4-cyano-2-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)urea

1-[(4-cyano-2-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)urea (PubChem CID 56827508) has the molecular formula C14H12FN3OS and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-[(4-cyano-2-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[(4-cyano-2-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)urea
PubChem CID56827508
Molecular FormulaC14H12FN3OS
Molecular Weight289.34 g/mol
Exact Mass289.07
IUPAC Name1-[(4-cyano-2-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)urea
SMILESN#Cc1ccc(CNC(=O)NCc2ccsc2)c(F)c1
InChIInChI=1S/C14H12FN3OS/c15-13-5-10(6-16)1-2-12(13)8-18-14(19)17-7-11-3-4-20-9-11/h1-5,9H,7-8H2,(H2,17,18,19)
InChIKeyIZBYVSRNRAQRJO-UHFFFAOYSA-N
XLogP2.76
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-cyano-2-fluorophenyl)methyl]-2-thiophen-3-ylacetamide
CID 63359741
1-[(4-cyano-2-fluorophenyl)methyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea
CID 56827507
1-[(4-cyano-2-fluorophenyl)methyl]-3-cyclohexylurea
CID 63359347
N-[(4-cyano-2-fluorophenyl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 78944983
5-bromo-N-[(4-cyano-2-fluorophenyl)methyl]thiophene-2-carboxamide
CID 55190908
N-[(4-cyano-2-fluorophenyl)methyl]-4-ethylbenzamide
CID 63359701
N-[(4-cyano-2-fluorophenyl)methyl]-2-cyclopropylacetamide
CID 55188581
N-[(4-cyano-2-fluorophenyl)methyl]-4-methylpentanamide
CID 55191081
1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propyl]urea
CID 167947964
3-fluoro-4-[[(4R)-4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl]methyl]benzonitrile
CID 94813765
2,6-dichloro-N-[(4-cyano-2-fluorophenyl)methyl]benzamide
CID 63359520
N-[(4-cyano-2-fluorophenyl)methyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 79209191

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-2-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)urea?
The IUPAC name of 1-[(4-cyano-2-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)urea (CID 56827508) is 1-[(4-cyano-2-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)urea.
What is the SMILES notation for 1-[(4-cyano-2-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)urea?
The canonical SMILES for 1-[(4-cyano-2-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)urea is N#Cc1ccc(CNC(=O)NCc2ccsc2)c(F)c1.
What is the InChIKey of 1-[(4-cyano-2-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)urea?
The InChIKey is IZBYVSRNRAQRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3OS/c15-13-5-10(6-16)1-2-12(13)8-18-14(19)17-7-11-3-4-20-9-11/h1-5,9H,7-8H2,(H2,17,18,19).
What are the key properties of 1-[(4-cyano-2-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)urea?
1-[(4-cyano-2-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)urea has a molecular weight of 289.34 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-2-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)urea is sourced from PubChem (CID 56827508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).