3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide

C24H22BrN3O3S — CID 17343152

IUPAC3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(-c3ccccc3)cc2)cc1Br
InChIInChI=1S/C24H22BrN3O3S/c1-2-14-31-21-13-12-19(15-20(21)25)22(29)26-24(32)28-27-23(30)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-13,15H,2,14H2,1H3,(H,27,30)(H2,26,28,29,32)
InChIKeyFQHVFHLRSIICGF-UHFFFAOYSA-N
MW512.43 g/mol
LogP4.85
Rot. Bonds6

About 3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide

3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide (PubChem CID 17343152) has the molecular formula C24H22BrN3O3S and a molecular weight of 512.43 g/mol. Its IUPAC name is 3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
PubChem CID17343152
Molecular FormulaC24H22BrN3O3S
Molecular Weight512.43 g/mol
Exact Mass511.06
IUPAC Name3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(-c3ccccc3)cc2)cc1Br
InChIInChI=1S/C24H22BrN3O3S/c1-2-14-31-21-13-12-19(15-20(21)25)22(29)26-24(32)28-27-23(30)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-13,15H,2,14H2,1H3,(H,27,30)(H2,26,28,29,32)
InChIKeyFQHVFHLRSIICGF-UHFFFAOYSA-N
XLogP4.85
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.43
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-phenylbenzoyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073139
3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343187
3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343209
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-butoxybenzamide
CID 4956241
N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 4939052
3-bromo-4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4959904
3-bromo-4-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17343184
3-bromo-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343234
5-bromo-2-butoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17350556
3-bromo-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide
CID 17343172
3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propoxybenzamide
CID 17343040
3-bromo-N-[[(4-methylbenzoyl)amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339796

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide?
The IUPAC name of 3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide (CID 17343152) is 3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide?
The canonical SMILES for 3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(-c3ccccc3)cc2)cc1Br.
What is the InChIKey of 3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide?
The InChIKey is FQHVFHLRSIICGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O3S/c1-2-14-31-21-13-12-19(15-20(21)25)22(29)26-24(32)28-27-23(30)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-13,15H,2,14H2,1H3,(H,27,30)(H2,26,28,29,32).
What are the key properties of 3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide?
3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide has a molecular weight of 512.43 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 17343152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).