3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-methoxybenzamide

C23H25BrN4O4S — CID 4502168

IUPAC3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)cc1Br
InChIInChI=1S/C23H25BrN4O4S/c1-32-19-12-9-16(13-18(19)24)21(30)26-23(33)28-27-22(31)15-7-10-17(11-8-15)25-20(29)14-5-3-2-4-6-14/h7-14H,2-6H2,1H3,(H,25,29)(H,27,31)(H2,26,28,30,33)
InChIKeyAKYZAISBWKZPLZ-UHFFFAOYSA-N
MW533.45 g/mol
LogP3.93
Rot. Bonds5

About 3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-methoxybenzamide

3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-methoxybenzamide (PubChem CID 4502168) has the molecular formula C23H25BrN4O4S and a molecular weight of 533.45 g/mol. Its IUPAC name is 3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-methoxybenzamide
PubChem CID4502168
Molecular FormulaC23H25BrN4O4S
Molecular Weight533.45 g/mol
Exact Mass532.08
IUPAC Name3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)cc1Br
InChIInChI=1S/C23H25BrN4O4S/c1-32-19-12-9-16(13-18(19)24)21(30)26-23(33)28-27-22(31)15-7-10-17(11-8-15)25-20(29)14-5-3-2-4-6-14/h7-14H,2-6H2,1H3,(H,25,29)(H,27,31)(H2,26,28,30,33)
InChIKeyAKYZAISBWKZPLZ-UHFFFAOYSA-N
XLogP3.93
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]cyclohexanecarboxamide
CID 4507762
methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178727
3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073185
3-bromo-4-butoxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4956224
N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 17356671
N-[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4504416
N-(3-bromo-4-methoxyphenyl)cyclopentanecarboxamide
CID 110776805
N-[4-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 1013445
methyl 3-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17175803
N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4506581
N-[4-[[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 3293927
N-[4-[[(3-bromo-4-methoxybenzoyl)amino]carbamoyl]phenyl]acetamide
CID 5119214

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-methoxybenzamide (CID 4502168) is 3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)cc1Br.
What is the InChIKey of 3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-methoxybenzamide?
The InChIKey is AKYZAISBWKZPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O4S/c1-32-19-12-9-16(13-18(19)24)21(30)26-23(33)28-27-22(31)15-7-10-17(11-8-15)25-20(29)14-5-3-2-4-6-14/h7-14H,2-6H2,1H3,(H,25,29)(H,27,31)(H2,26,28,30,33).
What are the key properties of 3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-methoxybenzamide?
3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-methoxybenzamide has a molecular weight of 533.45 g/mol, XLogP of 3.93, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 4502168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).