methyl 3-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylcarbamoyl]benzoate

C25H23N3O4S — CID 17186901

IUPACmethyl 3-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylcarbamoyl]benzoate
SMILESCCN(C(=O)c1ccccc1NC(=S)NC(=O)c1cccc(C(=O)OC)c1)c1ccccc1
InChIInChI=1S/C25H23N3O4S/c1-3-28(19-12-5-4-6-13-19)23(30)20-14-7-8-15-21(20)26-25(33)27-22(29)17-10-9-11-18(16-17)24(31)32-2/h4-16H,3H2,1-2H3,(H2,26,27,29,33)
InChIKeyNMNQDCKIJQHMRM-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.27
Rot. Bonds6

About methyl 3-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylcarbamoyl]benzoate

methyl 3-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylcarbamoyl]benzoate (PubChem CID 17186901) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is methyl 3-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylcarbamoyl]benzoate
PubChem CID17186901
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Namemethyl 3-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylcarbamoyl]benzoate
SMILESCCN(C(=O)c1ccccc1NC(=S)NC(=O)c1cccc(C(=O)OC)c1)c1ccccc1
InChIInChI=1S/C25H23N3O4S/c1-3-28(19-12-5-4-6-13-19)23(30)20-14-7-8-15-21(20)26-25(33)27-22(29)17-10-9-11-18(16-17)24(31)32-2/h4-16H,3H2,1-2H3,(H2,26,27,29,33)
InChIKeyNMNQDCKIJQHMRM-UHFFFAOYSA-N
XLogP4.27
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamoyl]benzoate
CID 17186778
3,5-dichloro-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17186892
2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 17186895
5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17186889
3-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17186866
2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 17186891
5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17186882
2-(cyclopropanecarbonylcarbamothioylamino)-N-ethyl-N-phenylbenzamide
CID 17186809
methyl 3-[(2-fluorophenyl)carbamothioylcarbamoyl]benzoate
CID 17175619
methyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate
CID 4957681
methyl 3-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17175604
3-ethoxy-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17229944

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylcarbamoyl]benzoate (CID 17186901) is methyl 3-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylcarbamoyl]benzoate is CCN(C(=O)c1ccccc1NC(=S)NC(=O)c1cccc(C(=O)OC)c1)c1ccccc1.
What is the InChIKey of methyl 3-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylcarbamoyl]benzoate?
The InChIKey is NMNQDCKIJQHMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-3-28(19-12-5-4-6-13-19)23(30)20-14-7-8-15-21(20)26-25(33)27-22(29)17-10-9-11-18(16-17)24(31)32-2/h4-16H,3H2,1-2H3,(H2,26,27,29,33).
What are the key properties of methyl 3-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylcarbamoyl]benzoate?
methyl 3-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylcarbamoyl]benzoate has a molecular weight of 461.54 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17186901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).