methyl 4-[[2-(phenylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate

C23H19N3O4S — CID 17178462

IUPACmethyl 4-[[2-(phenylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C23H19N3O4S/c1-30-22(29)16-13-11-15(12-14-16)20(27)26-23(31)25-19-10-6-5-9-18(19)21(28)24-17-7-3-2-4-8-17/h2-14H,1H3,(H,24,28)(H2,25,26,27,31)
InChIKeyRIEQPINNMVSFON-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.85
Rot. Bonds5

About methyl 4-[[2-(phenylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate

methyl 4-[[2-(phenylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate (PubChem CID 17178462) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is methyl 4-[[2-(phenylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(phenylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
PubChem CID17178462
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC Namemethyl 4-[[2-(phenylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C23H19N3O4S/c1-30-22(29)16-13-11-15(12-14-16)20(27)26-23(31)25-19-10-6-5-9-18(19)21(28)24-17-7-3-2-4-8-17/h2-14H,1H3,(H,24,28)(H2,25,26,27,31)
InChIKeyRIEQPINNMVSFON-UHFFFAOYSA-N
XLogP3.85
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.85
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 4-[[2-(tert-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178571
methyl 4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178567
N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956837
3-bromo-4-methyl-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 3371984
methyl 4-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178653
methyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049254
N-(4-anilinophenyl)-2-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17112990
N-(4-anilinophenyl)-2-[(4-heptoxybenzoyl)carbamothioylamino]benzamide
CID 4951003
methyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 4953056
methyl 4-[[2-(methylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17178306
2-[(4-phenylbenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4945518
2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 1327370

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(phenylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[[2-(phenylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate (CID 17178462) is methyl 4-[[2-(phenylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(phenylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[[2-(phenylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)Nc2ccccc2)cc1.
What is the InChIKey of methyl 4-[[2-(phenylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate?
The InChIKey is RIEQPINNMVSFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c1-30-22(29)16-13-11-15(12-14-16)20(27)26-23(31)25-19-10-6-5-9-18(19)21(28)24-17-7-3-2-4-8-17/h2-14H,1H3,(H,24,28)(H2,25,26,27,31).
What are the key properties of methyl 4-[[2-(phenylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate?
methyl 4-[[2-(phenylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate has a molecular weight of 433.49 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(phenylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17178462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).