N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-butoxybenzamide

C26H25BrN4O4S — CID 4956241

IUPACN-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1Br
InChIInChI=1S/C26H25BrN4O4S/c1-2-3-15-35-22-14-11-19(16-21(22)27)24(33)29-26(36)31-30-25(34)18-9-12-20(13-10-18)28-23(32)17-7-5-4-6-8-17/h4-14,16H,2-3,15H2,1H3,(H,28,32)(H,30,34)(H2,29,31,33,36)
InChIKeyPWLOGLTWRKVPGK-UHFFFAOYSA-N
MW569.48 g/mol
LogP4.83
Rot. Bonds8

About N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-butoxybenzamide

N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-butoxybenzamide (PubChem CID 4956241) has the molecular formula C26H25BrN4O4S and a molecular weight of 569.48 g/mol. Its IUPAC name is N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-butoxybenzamide.

Molecular Properties

Compound NameN-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-butoxybenzamide
PubChem CID4956241
Molecular FormulaC26H25BrN4O4S
Molecular Weight569.48 g/mol
Exact Mass568.08
IUPAC NameN-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1Br
InChIInChI=1S/C26H25BrN4O4S/c1-2-3-15-35-22-14-11-19(16-21(22)27)24(33)29-26(36)31-30-25(34)18-9-12-20(13-10-18)28-23(32)17-7-5-4-6-8-17/h4-14,16H,2-3,15H2,1H3,(H,28,32)(H,30,34)(H2,29,31,33,36)
InChIKeyPWLOGLTWRKVPGK-UHFFFAOYSA-N
XLogP4.83
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.48
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-butoxy-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide
CID 4956213
3-bromo-4-butoxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4956224
3-bromo-4-butoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252567
3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343152
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-propan-2-yloxybenzamide
CID 17356122
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951104
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17339861
N-(4-anilinophenyl)-3-bromo-4-butoxybenzamide
CID 4955723
3-bromo-4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4959904
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 N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-butoxybenzamide?
The IUPAC name of N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-butoxybenzamide (CID 4956241) is N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-butoxybenzamide.
What is the SMILES notation for N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-butoxybenzamide?
The canonical SMILES for N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-butoxybenzamide is CCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1Br.
What is the InChIKey of N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-butoxybenzamide?
The InChIKey is PWLOGLTWRKVPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN4O4S/c1-2-3-15-35-22-14-11-19(16-21(22)27)24(33)29-26(36)31-30-25(34)18-9-12-20(13-10-18)28-23(32)17-7-5-4-6-8-17/h4-14,16H,2-3,15H2,1H3,(H,28,32)(H,30,34)(H2,29,31,33,36).
What are the key properties of N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-butoxybenzamide?
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-butoxybenzamide has a molecular weight of 569.48 g/mol, XLogP of 4.83, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-butoxybenzamide is sourced from PubChem (CID 4956241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).