methyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobutanoate

C12H13FN2O3S — CID 2235199

IUPACmethyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(=S)Nc1ccccc1F
InChIInChI=1S/C12H13FN2O3S/c1-18-11(17)7-6-10(16)15-12(19)14-9-5-3-2-4-8(9)13/h2-5H,6-7H2,1H3,(H2,14,15,16,19)
InChIKeyURAIAKMSPBXOQP-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.59
Rot. Bonds4

About methyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobutanoate

methyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobutanoate (PubChem CID 2235199) has the molecular formula C12H13FN2O3S and a molecular weight of 284.31 g/mol. Its IUPAC name is methyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobutanoate
PubChem CID2235199
Molecular FormulaC12H13FN2O3S
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC Namemethyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(=S)Nc1ccccc1F
InChIInChI=1S/C12H13FN2O3S/c1-18-11(17)7-6-10(16)15-12(19)14-9-5-3-2-4-8(9)13/h2-5H,6-7H2,1H3,(H2,14,15,16,19)
InChIKeyURAIAKMSPBXOQP-UHFFFAOYSA-N
XLogP1.59
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Acetyl-3-phenyl-2-thiourea
CID 853886
N-[(2-fluorophenyl)carbamothioyl]acetamide
CID 2235536
N-{[(2-fluorophenyl)amino]carbonothioyl}-2-methylpropanamide
CID 801621
N-{[(2-fluorophenyl)amino]carbonothioyl}-2,2-dimethylpropanamide
CID 802282
N-{[(4-fluorophenyl)amino]carbonothioyl}-2,2-dimethylpropanamide
CID 802662
N-[(2-fluorophenyl)carbamothioyl]butanamide
CID 823795
N-[(2,4-difluorophenyl)carbamothioyl]-3-methylbutanamide
CID 833925
N-[(2-fluorophenyl)carbamothioyl]propanamide
CID 884339
Methyl 4-({[(2,6-dimethylphenyl)amino]carbonothioyl}amino)-4-oxobutanoate
CID 2240785
N-[(2-fluorophenyl)carbamothioyl]-3-methylbutanamide
CID 823837
Carbamic acid, [[(4-fluorophenyl)amino]thioxomethyl]-, ethyl ester
CID 2826699
ethyl N-[(2,4-difluorophenyl)carbamothioyl]carbamate
CID 2824642

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobutanoate (CID 2235199) is methyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobutanoate is COC(=O)CCC(=O)NC(=S)Nc1ccccc1F.
What is the InChIKey of methyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobutanoate?
The InChIKey is URAIAKMSPBXOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3S/c1-18-11(17)7-6-10(16)15-12(19)14-9-5-3-2-4-8(9)13/h2-5H,6-7H2,1H3,(H2,14,15,16,19).
What are the key properties of methyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobutanoate?
methyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobutanoate has a molecular weight of 284.31 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 2235199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).