methyl 3-[[3-(propanoylamino)phenyl]carbamothioylcarbamoyl]benzoate

C19H19N3O4S — CID 17188675

IUPACmethyl 3-[[3-(propanoylamino)phenyl]carbamothioylcarbamoyl]benzoate
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(C(=O)OC)c2)c1
InChIInChI=1S/C19H19N3O4S/c1-3-16(23)20-14-8-5-9-15(11-14)21-19(27)22-17(24)12-6-4-7-13(10-12)18(25)26-2/h4-11H,3H2,1-2H3,(H,20,23)(H2,21,22,24,27)
InChIKeyCSECLUGCENYBKY-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.95
Rot. Bonds5

About methyl 3-[[3-(propanoylamino)phenyl]carbamothioylcarbamoyl]benzoate

methyl 3-[[3-(propanoylamino)phenyl]carbamothioylcarbamoyl]benzoate (PubChem CID 17188675) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is methyl 3-[[3-(propanoylamino)phenyl]carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(propanoylamino)phenyl]carbamothioylcarbamoyl]benzoate
PubChem CID17188675
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Namemethyl 3-[[3-(propanoylamino)phenyl]carbamothioylcarbamoyl]benzoate
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(C(=O)OC)c2)c1
InChIInChI=1S/C19H19N3O4S/c1-3-16(23)20-14-8-5-9-15(11-14)21-19(27)22-17(24)12-6-4-7-13(10-12)18(25)26-2/h4-11H,3H2,1-2H3,(H,20,23)(H2,21,22,24,27)
InChIKeyCSECLUGCENYBKY-UHFFFAOYSA-N
XLogP2.95
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[4-(propanoylamino)phenyl]carbamoyl]benzoate
CID 17204969
3-phenylmethoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779899
N-methyl-3-(propanoylcarbamothioylamino)benzamide
CID 17233204
methyl 3-[(3-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175732
dimethyl 2-[[3-(propanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate
CID 17309543
methyl 3-[(3-prop-2-enoxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175695
methyl 3-[(3-phenylmethoxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175693
N-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide
CID 2184986
4-heptoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17188635
2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 1227605
methyl 3-[[4-(dipropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17196582
2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide
CID 17099676

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(propanoylamino)phenyl]carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[[3-(propanoylamino)phenyl]carbamothioylcarbamoyl]benzoate (CID 17188675) is methyl 3-[[3-(propanoylamino)phenyl]carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[3-(propanoylamino)phenyl]carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[[3-(propanoylamino)phenyl]carbamothioylcarbamoyl]benzoate is CCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(C(=O)OC)c2)c1.
What is the InChIKey of methyl 3-[[3-(propanoylamino)phenyl]carbamothioylcarbamoyl]benzoate?
The InChIKey is CSECLUGCENYBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-3-16(23)20-14-8-5-9-15(11-14)21-19(27)22-17(24)12-6-4-7-13(10-12)18(25)26-2/h4-11H,3H2,1-2H3,(H,20,23)(H2,21,22,24,27).
What are the key properties of methyl 3-[[3-(propanoylamino)phenyl]carbamothioylcarbamoyl]benzoate?
methyl 3-[[3-(propanoylamino)phenyl]carbamothioylcarbamoyl]benzoate has a molecular weight of 385.45 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(propanoylamino)phenyl]carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17188675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).