ethyl 4-[[(3,4,5-triethoxybenzoyl)amino]carbamothioylamino]benzoate

C23H29N3O6S — CID 4282822

IUPACethyl 4-[[(3,4,5-triethoxybenzoyl)amino]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NNC(=O)c2cc(OCC)c(OCC)c(OCC)c2)cc1
InChIInChI=1S/C23H29N3O6S/c1-5-29-18-13-16(14-19(30-6-2)20(18)31-7-3)21(27)25-26-23(33)24-17-11-9-15(10-12-17)22(28)32-8-4/h9-14H,5-8H2,1-4H3,(H,25,27)(H2,24,26,33)
InChIKeyAMPUTYYKPSEGPA-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.69
Rot. Bonds10

About ethyl 4-[[(3,4,5-triethoxybenzoyl)amino]carbamothioylamino]benzoate

ethyl 4-[[(3,4,5-triethoxybenzoyl)amino]carbamothioylamino]benzoate (PubChem CID 4282822) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is ethyl 4-[[(3,4,5-triethoxybenzoyl)amino]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(3,4,5-triethoxybenzoyl)amino]carbamothioylamino]benzoate
PubChem CID4282822
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC Nameethyl 4-[[(3,4,5-triethoxybenzoyl)amino]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NNC(=O)c2cc(OCC)c(OCC)c(OCC)c2)cc1
InChIInChI=1S/C23H29N3O6S/c1-5-29-18-13-16(14-19(30-6-2)20(18)31-7-3)21(27)25-26-23(33)24-17-11-9-15(10-12-17)22(28)32-8-4/h9-14H,5-8H2,1-4H3,(H,25,27)(H2,24,26,33)
InChIKeyAMPUTYYKPSEGPA-UHFFFAOYSA-N
XLogP3.69
TPSA107.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[(3,4,5-triethoxybenzoyl)amino]carbamoyl]phenyl]acetamide
CID 26798129
N-[4-[[(3,4,5-triethoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 24658864
1-(2,5-dimethylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
CID 1494458
N-[(4-acetamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 2899704
1-[(4-ethoxy-3-methoxybenzoyl)amino]-3-(4-ethylphenyl)thiourea
CID 8683261
ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 1339345
3,4,5-triethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 2900041
1-(4-ethoxyphenyl)-3-[(4-methoxybenzoyl)amino]thiourea
CID 5174149
1-(3-chloro-2-methylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
CID 4084114
N-[[4-(diethylamino)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 3486164
ethyl 4-[[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]carbamothioylamino]benzoate
CID 1295836
ethyl 4-[[(4-hydroxybenzoyl)amino]carbamoylamino]benzoate
CID 134119432

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3,4,5-triethoxybenzoyl)amino]carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[[(3,4,5-triethoxybenzoyl)amino]carbamothioylamino]benzoate (CID 4282822) is ethyl 4-[[(3,4,5-triethoxybenzoyl)amino]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[[(3,4,5-triethoxybenzoyl)amino]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[[(3,4,5-triethoxybenzoyl)amino]carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NNC(=O)c2cc(OCC)c(OCC)c(OCC)c2)cc1.
What is the InChIKey of ethyl 4-[[(3,4,5-triethoxybenzoyl)amino]carbamothioylamino]benzoate?
The InChIKey is AMPUTYYKPSEGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-5-29-18-13-16(14-19(30-6-2)20(18)31-7-3)21(27)25-26-23(33)24-17-11-9-15(10-12-17)22(28)32-8-4/h9-14H,5-8H2,1-4H3,(H,25,27)(H2,24,26,33).
What are the key properties of ethyl 4-[[(3,4,5-triethoxybenzoyl)amino]carbamothioylamino]benzoate?
ethyl 4-[[(3,4,5-triethoxybenzoyl)amino]carbamothioylamino]benzoate has a molecular weight of 475.57 g/mol, XLogP of 3.69, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3,4,5-triethoxybenzoyl)amino]carbamothioylamino]benzoate is sourced from PubChem (CID 4282822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).