3-(3-carbamothioyl-4-fluorophenyl)-1-ethyl-1-methylurea

C11H14FN3OS — CID 79160236

IUPAC3-(3-carbamothioyl-4-fluorophenyl)-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)Nc1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C11H14FN3OS/c1-3-15(2)11(16)14-7-4-5-9(12)8(6-7)10(13)17/h4-6H,3H2,1-2H3,(H2,13,17)(H,14,16)
InChIKeySHOWSPVZECUKAA-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.94
Rot. Bonds3

About 3-(3-carbamothioyl-4-fluorophenyl)-1-ethyl-1-methylurea

3-(3-carbamothioyl-4-fluorophenyl)-1-ethyl-1-methylurea (PubChem CID 79160236) has the molecular formula C11H14FN3OS and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-(3-carbamothioyl-4-fluorophenyl)-1-ethyl-1-methylurea.

Molecular Properties

Compound Name3-(3-carbamothioyl-4-fluorophenyl)-1-ethyl-1-methylurea
PubChem CID79160236
Molecular FormulaC11H14FN3OS
Molecular Weight255.32 g/mol
Exact Mass255.08
IUPAC Name3-(3-carbamothioyl-4-fluorophenyl)-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)Nc1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C11H14FN3OS/c1-3-15(2)11(16)14-7-4-5-9(12)8(6-7)10(13)17/h4-6H,3H2,1-2H3,(H2,13,17)(H,14,16)
InChIKeySHOWSPVZECUKAA-UHFFFAOYSA-N
XLogP1.94
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-carbamothioyl-4-fluorophenyl)pentanamide
CID 62316646
N-(3-carbamothioyl-4-fluorophenyl)-2-methylbutanamide
CID 55057586
4-[[ethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107793055
3-(3-cyano-4-fluorophenyl)-1-ethyl-1-methylurea
CID 78925778
methyl 4-[[ethyl(methyl)carbamoyl]amino]-2-fluorobenzoate
CID 71969096
N-(3-carbamothioyl-4-fluorophenyl)-3-propoxypropanamide
CID 62716666
5-[[ethyl(methyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653015
N-(3-carbamothioyl-4-fluorophenyl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 66129104
N-(3-carbamothioyl-4-fluorophenyl)-5-ethylthiophene-2-carboxamide
CID 62317186
1-ethyl-3-(3-fluorophenyl)-1-methylurea
CID 115603508
5-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-2-fluorobenzoic acid
CID 61198437
2-fluoro-5-[[2-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 55061089

Frequently Asked Questions

What is the IUPAC name of 3-(3-carbamothioyl-4-fluorophenyl)-1-ethyl-1-methylurea?
The IUPAC name of 3-(3-carbamothioyl-4-fluorophenyl)-1-ethyl-1-methylurea (CID 79160236) is 3-(3-carbamothioyl-4-fluorophenyl)-1-ethyl-1-methylurea.
What is the SMILES notation for 3-(3-carbamothioyl-4-fluorophenyl)-1-ethyl-1-methylurea?
The canonical SMILES for 3-(3-carbamothioyl-4-fluorophenyl)-1-ethyl-1-methylurea is CCN(C)C(=O)Nc1ccc(F)c(C(N)=S)c1.
What is the InChIKey of 3-(3-carbamothioyl-4-fluorophenyl)-1-ethyl-1-methylurea?
The InChIKey is SHOWSPVZECUKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3OS/c1-3-15(2)11(16)14-7-4-5-9(12)8(6-7)10(13)17/h4-6H,3H2,1-2H3,(H2,13,17)(H,14,16).
What are the key properties of 3-(3-carbamothioyl-4-fluorophenyl)-1-ethyl-1-methylurea?
3-(3-carbamothioyl-4-fluorophenyl)-1-ethyl-1-methylurea has a molecular weight of 255.32 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carbamothioyl-4-fluorophenyl)-1-ethyl-1-methylurea is sourced from PubChem (CID 79160236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).