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

C28H29BrN4O4S — CID 17351189

IUPAC5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)NNC(=S)NC(=O)c3cc(Br)ccc3OCCC(C)C)cc2)c1
InChIInChI=1S/C28H29BrN4O4S/c1-17(2)13-14-37-24-12-9-21(29)16-23(24)27(36)31-28(38)33-32-26(35)19-7-10-22(11-8-19)30-25(34)20-6-4-5-18(3)15-20/h4-12,15-17H,13-14H2,1-3H3,(H,30,34)(H,32,35)(H2,31,33,36,38)
InChIKeyOTXXNVPUTFJZRW-UHFFFAOYSA-N
MW597.54 g/mol
LogP5.38
Rot. Bonds8

About 5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide

5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide (PubChem CID 17351189) has the molecular formula C28H29BrN4O4S and a molecular weight of 597.54 g/mol. Its IUPAC name is 5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
PubChem CID17351189
Molecular FormulaC28H29BrN4O4S
Molecular Weight597.54 g/mol
Exact Mass596.11
IUPAC Name5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)NNC(=S)NC(=O)c3cc(Br)ccc3OCCC(C)C)cc2)c1
InChIInChI=1S/C28H29BrN4O4S/c1-17(2)13-14-37-24-12-9-21(29)16-23(24)27(36)31-28(38)33-32-26(35)19-7-10-22(11-8-19)30-25(34)20-6-4-5-18(3)15-20/h4-12,15-17H,13-14H2,1-3H3,(H,30,34)(H,32,35)(H2,31,33,36,38)
InChIKeyOTXXNVPUTFJZRW-UHFFFAOYSA-N
XLogP5.38
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.54
LogP ≤ 55.38
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

3-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339820
5-bromo-N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351193
5-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351166
5-bromo-2-(3-methylbutoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17351237
5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17350631
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350967
N-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbenzamide
CID 17046394
5-bromo-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051325
5-bromo-N-[[(2-methylbenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351164
5-bromo-2-(2-methoxyethoxy)-N-[4-[(3-methylbenzoyl)amino]phenyl]benzamide
CID 17252356
2-ethoxy-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide
CID 4927060
5-bromo-2-(3-methylbutoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
CID 43878294

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The IUPAC name of 5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide (CID 17351189) is 5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide is Cc1cccc(C(=O)Nc2ccc(C(=O)NNC(=S)NC(=O)c3cc(Br)ccc3OCCC(C)C)cc2)c1.
What is the InChIKey of 5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The InChIKey is OTXXNVPUTFJZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN4O4S/c1-17(2)13-14-37-24-12-9-21(29)16-23(24)27(36)31-28(38)33-32-26(35)19-7-10-22(11-8-19)30-25(34)20-6-4-5-18(3)15-20/h4-12,15-17H,13-14H2,1-3H3,(H,30,34)(H,32,35)(H2,31,33,36,38).
What are the key properties of 5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide?
5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide has a molecular weight of 597.54 g/mol, XLogP of 5.38, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17351189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).