propan-2-yl 4-[(2,4-difluorophenyl)carbamothioylamino]benzoate

C17H16F2N2O2S — CID 17298800

IUPACpropan-2-yl 4-[(2,4-difluorophenyl)carbamothioylamino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=S)Nc2ccc(F)cc2F)cc1
InChIInChI=1S/C17H16F2N2O2S/c1-10(2)23-16(22)11-3-6-13(7-4-11)20-17(24)21-15-8-5-12(18)9-14(15)19/h3-10H,1-2H3,(H2,20,21,24)
InChIKeyXZSJSBXXUOHSDE-UHFFFAOYSA-N
MW350.39 g/mol
LogP4.34
Rot. Bonds4

About propan-2-yl 4-[(2,4-difluorophenyl)carbamothioylamino]benzoate

propan-2-yl 4-[(2,4-difluorophenyl)carbamothioylamino]benzoate (PubChem CID 17298800) has the molecular formula C17H16F2N2O2S and a molecular weight of 350.39 g/mol. Its IUPAC name is propan-2-yl 4-[(2,4-difluorophenyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(2,4-difluorophenyl)carbamothioylamino]benzoate
PubChem CID17298800
Molecular FormulaC17H16F2N2O2S
Molecular Weight350.39 g/mol
Exact Mass350.09
IUPAC Namepropan-2-yl 4-[(2,4-difluorophenyl)carbamothioylamino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=S)Nc2ccc(F)cc2F)cc1
InChIInChI=1S/C17H16F2N2O2S/c1-10(2)23-16(22)11-3-6-13(7-4-11)20-17(24)21-15-8-5-12(18)9-14(15)19/h3-10H,1-2H3,(H2,20,21,24)
InChIKeyXZSJSBXXUOHSDE-UHFFFAOYSA-N
XLogP4.34
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-(propan-2-ylcarbamothioylamino)benzoate
CID 8654493
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46619659
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994657
1-(4-bromophenyl)-3-(2,4-difluorophenyl)thiourea
CID 683119
propan-2-yl 4-[(3-fluorobenzoyl)amino]benzoate
CID 2664505
N-[4-[(2,4-difluorophenyl)carbamothioylamino]phenyl]-N-methylacetamide
CID 19649158
N-[(2,4-difluorophenyl)carbamothioyl]-2-methylpropanamide
CID 17099714
propan-2-yl 4-(cyclopropylcarbamothioylamino)benzoate
CID 8654514
methyl 4-[(2-fluoro-5-methylphenyl)carbamothioylamino]benzoate
CID 53364822
methyl 4-[[2-[(2,4-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109143902
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
CID 55421623
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478239

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(2,4-difluorophenyl)carbamothioylamino]benzoate?
The IUPAC name of propan-2-yl 4-[(2,4-difluorophenyl)carbamothioylamino]benzoate (CID 17298800) is propan-2-yl 4-[(2,4-difluorophenyl)carbamothioylamino]benzoate.
What is the SMILES notation for propan-2-yl 4-[(2,4-difluorophenyl)carbamothioylamino]benzoate?
The canonical SMILES for propan-2-yl 4-[(2,4-difluorophenyl)carbamothioylamino]benzoate is CC(C)OC(=O)c1ccc(NC(=S)Nc2ccc(F)cc2F)cc1.
What is the InChIKey of propan-2-yl 4-[(2,4-difluorophenyl)carbamothioylamino]benzoate?
The InChIKey is XZSJSBXXUOHSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O2S/c1-10(2)23-16(22)11-3-6-13(7-4-11)20-17(24)21-15-8-5-12(18)9-14(15)19/h3-10H,1-2H3,(H2,20,21,24).
What are the key properties of propan-2-yl 4-[(2,4-difluorophenyl)carbamothioylamino]benzoate?
propan-2-yl 4-[(2,4-difluorophenyl)carbamothioylamino]benzoate has a molecular weight of 350.39 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(2,4-difluorophenyl)carbamothioylamino]benzoate is sourced from PubChem (CID 17298800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).