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

C24H29BrN4O4S — CID 17351193

IUPAC5-bromo-N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OCCC(C)C)cc1
InChIInChI=1S/C24H29BrN4O4S/c1-4-5-21(30)26-18-9-6-16(7-10-18)22(31)28-29-24(34)27-23(32)19-14-17(25)8-11-20(19)33-13-12-15(2)3/h6-11,14-15H,4-5,12-13H2,1-3H3,(H,26,30)(H,28,31)(H2,27,29,32,34)
InChIKeyFWRPUUYWCVZJIL-UHFFFAOYSA-N
MW549.49 g/mol
LogP4.56
Rot. Bonds9

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

5-bromo-N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide (PubChem CID 17351193) has the molecular formula C24H29BrN4O4S and a molecular weight of 549.49 g/mol. Its IUPAC name is 5-bromo-N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
PubChem CID17351193
Molecular FormulaC24H29BrN4O4S
Molecular Weight549.49 g/mol
Exact Mass548.11
IUPAC Name5-bromo-N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OCCC(C)C)cc1
InChIInChI=1S/C24H29BrN4O4S/c1-4-5-21(30)26-18-9-6-16(7-10-18)22(31)28-29-24(34)27-23(32)19-14-17(25)8-11-20(19)33-13-12-15(2)3/h6-11,14-15H,4-5,12-13H2,1-3H3,(H,26,30)(H,28,31)(H2,27,29,32,34)
InChIKeyFWRPUUYWCVZJIL-UHFFFAOYSA-N
XLogP4.56
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.49
LogP ≤ 54.56
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-[4-[[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]pentanamide
CID 17350925
5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17350631
5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351189
5-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351166
3-bromo-4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17339861
5-bromo-2-(3-methylbutoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17351237
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949545
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350967
5-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17202795
propyl 4-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzoate
CID 17350993
5-bromo-N-[(3-ethoxypropanoylamino)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17358076
5-bromo-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352443

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The IUPAC name of 5-bromo-N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide (CID 17351193) is 5-bromo-N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide is CCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OCCC(C)C)cc1.
What is the InChIKey of 5-bromo-N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The InChIKey is FWRPUUYWCVZJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN4O4S/c1-4-5-21(30)26-18-9-6-16(7-10-18)22(31)28-29-24(34)27-23(32)19-14-17(25)8-11-20(19)33-13-12-15(2)3/h6-11,14-15H,4-5,12-13H2,1-3H3,(H,26,30)(H,28,31)(H2,27,29,32,34).
What are the key properties of 5-bromo-N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide?
5-bromo-N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide has a molecular weight of 549.49 g/mol, XLogP of 4.56, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17351193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).