1-(2-carbamothioyl-3-fluorophenyl)-3-cyclobutylurea

C12H14FN3OS — CID 116658288

IUPAC1-(2-carbamothioyl-3-fluorophenyl)-3-cyclobutylurea
SMILESNC(=S)c1c(F)cccc1NC(=O)NC1CCC1
InChIInChI=1S/C12H14FN3OS/c13-8-5-2-6-9(10(8)11(14)18)16-12(17)15-7-3-1-4-7/h2,5-7H,1,3-4H2,(H2,14,18)(H2,15,16,17)
InChIKeyRDKLHUIPOQRLHW-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.13
Rot. Bonds3

About 1-(2-carbamothioyl-3-fluorophenyl)-3-cyclobutylurea

1-(2-carbamothioyl-3-fluorophenyl)-3-cyclobutylurea (PubChem CID 116658288) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-(2-carbamothioyl-3-fluorophenyl)-3-cyclobutylurea.

Molecular Properties

Compound Name1-(2-carbamothioyl-3-fluorophenyl)-3-cyclobutylurea
PubChem CID116658288
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name1-(2-carbamothioyl-3-fluorophenyl)-3-cyclobutylurea
SMILESNC(=S)c1c(F)cccc1NC(=O)NC1CCC1
InChIInChI=1S/C12H14FN3OS/c13-8-5-2-6-9(10(8)11(14)18)16-12(17)15-7-3-1-4-7/h2,5-7H,1,3-4H2,(H2,14,18)(H2,15,16,17)
InChIKeyRDKLHUIPOQRLHW-UHFFFAOYSA-N
XLogP2.13
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 43580877
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CID 83154703
1-(2-carbamothioyl-3-fluorophenyl)-3-(4-fluorophenyl)urea
CID 43581005
1-tert-butyl-3-(2-carbamothioyl-3-fluorophenyl)urea
CID 43581015
1-cycloheptyl-3-(2,6-difluorophenyl)urea
CID 47132653
1-(2-fluorophenyl)-3-piperidin-4-ylurea
CID 16785411
1-(2-fluorophenyl)-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea
CID 32534093
1-cyclobutyl-3-(3-hydroxy-2-methylphenyl)urea
CID 116658389
1-cyclobutyl-3-(2-fluoro-6-methylphenyl)urea
CID 104721687
1-(5-amino-2-fluorophenyl)-3-cyclohexylurea
CID 16777424
N-(2-carbamothioyl-3-fluorophenyl)-2-methylsulfonylpropanamide
CID 104519330
N-(2-carbamothioyl-3-fluorophenyl)-2-propylpentanamide
CID 82985432

Frequently Asked Questions

What is the IUPAC name of 1-(2-carbamothioyl-3-fluorophenyl)-3-cyclobutylurea?
The IUPAC name of 1-(2-carbamothioyl-3-fluorophenyl)-3-cyclobutylurea (CID 116658288) is 1-(2-carbamothioyl-3-fluorophenyl)-3-cyclobutylurea.
What is the SMILES notation for 1-(2-carbamothioyl-3-fluorophenyl)-3-cyclobutylurea?
The canonical SMILES for 1-(2-carbamothioyl-3-fluorophenyl)-3-cyclobutylurea is NC(=S)c1c(F)cccc1NC(=O)NC1CCC1.
What is the InChIKey of 1-(2-carbamothioyl-3-fluorophenyl)-3-cyclobutylurea?
The InChIKey is RDKLHUIPOQRLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c13-8-5-2-6-9(10(8)11(14)18)16-12(17)15-7-3-1-4-7/h2,5-7H,1,3-4H2,(H2,14,18)(H2,15,16,17).
What are the key properties of 1-(2-carbamothioyl-3-fluorophenyl)-3-cyclobutylurea?
1-(2-carbamothioyl-3-fluorophenyl)-3-cyclobutylurea has a molecular weight of 267.33 g/mol, XLogP of 2.13, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carbamothioyl-3-fluorophenyl)-3-cyclobutylurea is sourced from PubChem (CID 116658288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).