methyl 4-(propylcarbamothioylcarbamoyl)benzoate

C13H16N2O3S — CID 17178546

IUPACmethyl 4-(propylcarbamothioylcarbamoyl)benzoate
SMILESCCCNC(=S)NC(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H16N2O3S/c1-3-8-14-13(19)15-11(16)9-4-6-10(7-5-9)12(17)18-2/h4-7H,3,8H2,1-2H3,(H2,14,15,16,19)
InChIKeyWMTVGLAPMZBXEC-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.49
Rot. Bonds4

About methyl 4-(propylcarbamothioylcarbamoyl)benzoate

methyl 4-(propylcarbamothioylcarbamoyl)benzoate (PubChem CID 17178546) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is methyl 4-(propylcarbamothioylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(propylcarbamothioylcarbamoyl)benzoate
PubChem CID17178546
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Namemethyl 4-(propylcarbamothioylcarbamoyl)benzoate
SMILESCCCNC(=S)NC(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H16N2O3S/c1-3-8-14-13(19)15-11(16)9-4-6-10(7-5-9)12(17)18-2/h4-7H,3,8H2,1-2H3,(H2,14,15,16,19)
InChIKeyWMTVGLAPMZBXEC-UHFFFAOYSA-N
XLogP1.49
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.49
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

3-bromo-4-methoxy-N-(propylcarbamothioyl)benzamide
CID 4925860
methyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17218528
4-(3-methylbutoxy)-N-(propylcarbamothioyl)benzamide
CID 4949147
4-[(4-methoxybenzoyl)carbamothioylamino]-N-propylbenzamide
CID 17219121
methyl 4-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]benzoate
CID 8733711
4-ethoxy-N-(2-methoxyethylcarbamothioyl)benzamide
CID 2218771
3-bromo-N-(propylcarbamothioyl)benzamide
CID 54791594
4-(2-methoxyethoxy)-N-(2-methoxyethylcarbamothioyl)benzamide
CID 17353811
4-ethoxy-N-(pentylcarbamothioyl)benzamide
CID 18822939
methyl 4-(hexadecylcarbamoyl)benzoate
CID 17178172
methyl 4-(heptadecylcarbamoyl)benzoate
CID 177386884
methyl 4-[[[4-(pentanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178751

Frequently Asked Questions

What is the IUPAC name of methyl 4-(propylcarbamothioylcarbamoyl)benzoate?
The IUPAC name of methyl 4-(propylcarbamothioylcarbamoyl)benzoate (CID 17178546) is methyl 4-(propylcarbamothioylcarbamoyl)benzoate.
What is the SMILES notation for methyl 4-(propylcarbamothioylcarbamoyl)benzoate?
The canonical SMILES for methyl 4-(propylcarbamothioylcarbamoyl)benzoate is CCCNC(=S)NC(=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(propylcarbamothioylcarbamoyl)benzoate?
The InChIKey is WMTVGLAPMZBXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-3-8-14-13(19)15-11(16)9-4-6-10(7-5-9)12(17)18-2/h4-7H,3,8H2,1-2H3,(H2,14,15,16,19).
What are the key properties of methyl 4-(propylcarbamothioylcarbamoyl)benzoate?
methyl 4-(propylcarbamothioylcarbamoyl)benzoate has a molecular weight of 280.35 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(propylcarbamothioylcarbamoyl)benzoate is sourced from PubChem (CID 17178546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).