N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide

C25H24N4O6S — CID 3934727

IUPACN-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc(OC)c1OC
InChIInChI=1S/C25H24N4O6S/c1-33-19-13-17(14-20(34-2)21(19)35-3)23(31)27-25(36)29-28-24(32)16-9-11-18(12-10-16)26-22(30)15-7-5-4-6-8-15/h4-14H,1-3H3,(H,26,30)(H,28,32)(H2,27,29,31,36)
InChIKeyQDUZXDZVAIASJB-UHFFFAOYSA-N
MW508.56 g/mol
LogP2.91
Rot. Bonds7

About N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide

N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide (PubChem CID 3934727) has the molecular formula C25H24N4O6S and a molecular weight of 508.56 g/mol. Its IUPAC name is N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
PubChem CID3934727
Molecular FormulaC25H24N4O6S
Molecular Weight508.56 g/mol
Exact Mass508.14
IUPAC NameN-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc(OC)c1OC
InChIInChI=1S/C25H24N4O6S/c1-33-19-13-17(14-20(34-2)21(19)35-3)23(31)27-25(36)29-28-24(32)16-9-11-18(12-10-16)26-22(30)15-7-5-4-6-8-15/h4-14H,1-3H3,(H,26,30)(H,28,32)(H2,27,29,31,36)
InChIKeyQDUZXDZVAIASJB-UHFFFAOYSA-N
XLogP2.91
TPSA127.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 52.91
H-Bond Donors ≤ 54
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-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3523041
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-fluorobenzamide
CID 3503580
1-(4-bromophenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea
CID 12511424
N-[[(2-bromobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 4925074
2-bromo-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 5087841
3,4,5-trimethoxy-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4930269
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-propan-2-yloxybenzamide
CID 17356122
N-[2-(benzamidocarbamoyl)phenyl]-3,4,5-trimethoxybenzamide
CID 126008715
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140791
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-butoxybenzamide
CID 4956241
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 3301189
N-[4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 3143413

Frequently Asked Questions

What is the IUPAC name of N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide (CID 3934727) is N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc(OC)c1OC.
What is the InChIKey of N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide?
The InChIKey is QDUZXDZVAIASJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O6S/c1-33-19-13-17(14-20(34-2)21(19)35-3)23(31)27-25(36)29-28-24(32)16-9-11-18(12-10-16)26-22(30)15-7-5-4-6-8-15/h4-14H,1-3H3,(H,26,30)(H,28,32)(H2,27,29,31,36).
What are the key properties of N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide?
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide has a molecular weight of 508.56 g/mol, XLogP of 2.91, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 3934727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).