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

C27H27BrN4O4S — CID 4956213

IUPAC3-bromo-4-butoxy-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)c3ccccc3C)cc2)cc1Br
InChIInChI=1S/C27H27BrN4O4S/c1-3-4-15-36-23-14-11-19(16-22(23)28)24(33)30-27(37)32-31-25(34)18-9-12-20(13-10-18)29-26(35)21-8-6-5-7-17(21)2/h5-14,16H,3-4,15H2,1-2H3,(H,29,35)(H,31,34)(H2,30,32,33,37)
InChIKeyMNOQDMKHLIDBAJ-UHFFFAOYSA-N
MW583.51 g/mol
LogP5.14
Rot. Bonds8

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

3-bromo-4-butoxy-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide (PubChem CID 4956213) has the molecular formula C27H27BrN4O4S and a molecular weight of 583.51 g/mol. Its IUPAC name is 3-bromo-4-butoxy-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-butoxy-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide
PubChem CID4956213
Molecular FormulaC27H27BrN4O4S
Molecular Weight583.51 g/mol
Exact Mass582.09
IUPAC Name3-bromo-4-butoxy-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)c3ccccc3C)cc2)cc1Br
InChIInChI=1S/C27H27BrN4O4S/c1-3-4-15-36-23-14-11-19(16-22(23)28)24(33)30-27(37)32-31-25(34)18-9-12-20(13-10-18)29-26(35)21-8-6-5-7-17(21)2/h5-14,16H,3-4,15H2,1-2H3,(H,29,35)(H,31,34)(H2,30,32,33,37)
InChIKeyMNOQDMKHLIDBAJ-UHFFFAOYSA-N
XLogP5.14
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.51
LogP ≤ 55.14
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

N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-butoxybenzamide
CID 4956241
3-bromo-4-butoxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4956224
3-bromo-4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4959904
N-[4-[[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]carbamoyl]phenyl]-2-methylbenzamide
CID 17353928
3-bromo-4-(2-methoxyethoxy)-N-[4-[(2-methylbenzoyl)amino]phenyl]benzamide
CID 17251662
methyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate
CID 4956083
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992
3-bromo-4-butoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252567
3-bromo-4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17339861
3-bromo-N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343107
3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343152

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxy-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-butoxy-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide (CID 4956213) is 3-bromo-4-butoxy-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-butoxy-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-butoxy-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide is CCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)c3ccccc3C)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-butoxy-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide?
The InChIKey is MNOQDMKHLIDBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN4O4S/c1-3-4-15-36-23-14-11-19(16-22(23)28)24(33)30-27(37)32-31-25(34)18-9-12-20(13-10-18)29-26(35)21-8-6-5-7-17(21)2/h5-14,16H,3-4,15H2,1-2H3,(H,29,35)(H,31,34)(H2,30,32,33,37).
What are the key properties of 3-bromo-4-butoxy-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide?
3-bromo-4-butoxy-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide has a molecular weight of 583.51 g/mol, XLogP of 5.14, 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-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 4956213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).