2-ethoxy-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide

C25H24N4O4S — CID 4927060

IUPAC2-ethoxy-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide
SMILESCCOc1ccccc1C(=O)NC(=S)NNC(=O)c1ccc(NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C25H24N4O4S/c1-3-33-21-10-5-4-9-20(21)24(32)27-25(34)29-28-23(31)17-11-13-19(14-12-17)26-22(30)18-8-6-7-16(2)15-18/h4-15H,3H2,1-2H3,(H,26,30)(H,28,31)(H2,27,29,32,34)
InChIKeyHDEFFSNXXBISHA-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.60
Rot. Bonds6

About 2-ethoxy-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide

2-ethoxy-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide (PubChem CID 4927060) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is 2-ethoxy-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide
PubChem CID4927060
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC Name2-ethoxy-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide
SMILESCCOc1ccccc1C(=O)NC(=S)NNC(=O)c1ccc(NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C25H24N4O4S/c1-3-33-21-10-5-4-9-20(21)24(32)27-25(34)29-28-23(31)17-11-13-19(14-12-17)26-22(30)18-8-6-7-16(2)15-18/h4-15H,3H2,1-2H3,(H,26,30)(H,28,31)(H2,27,29,32,34)
InChIKeyHDEFFSNXXBISHA-UHFFFAOYSA-N
XLogP3.60
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[[(2-ethoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 4926581
2-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252555
N-[(3-benzamidophenyl)carbamothioyl]-2-ethoxybenzamide
CID 17235160
5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351189
2-ethoxy-N-[3-[(3-methylphenyl)carbamoyl]phenyl]benzamide
CID 1228354
2-ethoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 4927104
3-methyl-N-[4-[[(4-propan-2-yloxybenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide
CID 4952353
3-methyl-N-[4-[[[2-(2-methylphenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]benzamide
CID 26164336
3-methyl-N-[4-[[(3-methylbenzoyl)amino]carbamoyl]phenyl]benzamide
CID 3426380
N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 4957827
N-[4-[(2-ethoxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251773
3-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339820

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide?
The IUPAC name of 2-ethoxy-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide (CID 4927060) is 2-ethoxy-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 2-ethoxy-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide is CCOc1ccccc1C(=O)NC(=S)NNC(=O)c1ccc(NC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of 2-ethoxy-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide?
The InChIKey is HDEFFSNXXBISHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-3-33-21-10-5-4-9-20(21)24(32)27-25(34)29-28-23(31)17-11-13-19(14-12-17)26-22(30)18-8-6-7-16(2)15-18/h4-15H,3H2,1-2H3,(H,26,30)(H,28,31)(H2,27,29,32,34).
What are the key properties of 2-ethoxy-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide?
2-ethoxy-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide has a molecular weight of 476.56 g/mol, XLogP of 3.60, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 4927060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).