3-bromo-4-butoxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide

C23H25BrN4O4S — CID 4956224

IUPAC3-bromo-4-butoxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)cc1Br
InChIInChI=1S/C23H25BrN4O4S/c1-2-3-12-32-19-11-8-16(13-18(19)24)21(30)26-23(33)28-27-22(31)15-6-9-17(10-7-15)25-20(29)14-4-5-14/h6-11,13-14H,2-5,12H2,1H3,(H,25,29)(H,27,31)(H2,26,28,30,33)
InChIKeyJMKPTEMLYLOOJN-UHFFFAOYSA-N
MW533.45 g/mol
LogP3.93
Rot. Bonds8

About 3-bromo-4-butoxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide

3-bromo-4-butoxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide (PubChem CID 4956224) has the molecular formula C23H25BrN4O4S and a molecular weight of 533.45 g/mol. Its IUPAC name is 3-bromo-4-butoxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-butoxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
PubChem CID4956224
Molecular FormulaC23H25BrN4O4S
Molecular Weight533.45 g/mol
Exact Mass532.08
IUPAC Name3-bromo-4-butoxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)cc1Br
InChIInChI=1S/C23H25BrN4O4S/c1-2-3-12-32-19-11-8-16(13-18(19)24)21(30)26-23(33)28-27-22(31)15-6-9-17(10-7-15)25-20(29)14-4-5-14/h6-11,13-14H,2-5,12H2,1H3,(H,25,29)(H,27,31)(H2,26,28,30,33)
InChIKeyJMKPTEMLYLOOJN-UHFFFAOYSA-N
XLogP3.93
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.45
LogP ≤ 53.93
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'}

Analyze 3-bromo-4-butoxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-butoxybenzamide
CID 4956241
N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4934640
3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-methoxybenzamide
CID 4502168
3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073185
3-bromo-N-[(cyclohexanecarbonylamino)carbamothioyl]-4-hexoxybenzamide
CID 4959943
3-bromo-4-butoxy-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide
CID 4956213
N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 17356671
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
N-[4-[[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 3255654
3-bromo-4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17339861
3-bromo-4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4959904

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-butoxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide (CID 4956224) is 3-bromo-4-butoxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-butoxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-butoxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide is CCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-butoxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide?
The InChIKey is JMKPTEMLYLOOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O4S/c1-2-3-12-32-19-11-8-16(13-18(19)24)21(30)26-23(33)28-27-22(31)15-6-9-17(10-7-15)25-20(29)14-4-5-14/h6-11,13-14H,2-5,12H2,1H3,(H,25,29)(H,27,31)(H2,26,28,30,33).
What are the key properties of 3-bromo-4-butoxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide?
3-bromo-4-butoxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide has a molecular weight of 533.45 g/mol, XLogP of 3.93, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butoxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 4956224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).