3-bromo-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide

C25H24BrN3O4S — CID 17343234

IUPAC3-bromo-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2OCc2ccccc2)cc1Br
InChIInChI=1S/C25H24BrN3O4S/c1-2-14-32-22-13-12-18(15-20(22)26)23(30)27-25(34)29-28-24(31)19-10-6-7-11-21(19)33-16-17-8-4-3-5-9-17/h3-13,15H,2,14,16H2,1H3,(H,28,31)(H2,27,29,30,34)
InChIKeyYVSSLEOLQXCDPC-UHFFFAOYSA-N
MW542.46 g/mol
LogP4.77
Rot. Bonds8

About 3-bromo-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide

3-bromo-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide (PubChem CID 17343234) has the molecular formula C25H24BrN3O4S and a molecular weight of 542.46 g/mol. Its IUPAC name is 3-bromo-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
PubChem CID17343234
Molecular FormulaC25H24BrN3O4S
Molecular Weight542.46 g/mol
Exact Mass541.07
IUPAC Name3-bromo-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2OCc2ccccc2)cc1Br
InChIInChI=1S/C25H24BrN3O4S/c1-2-14-32-22-13-12-18(15-20(22)26)23(30)27-25(34)29-28-24(31)19-10-6-7-11-21(19)33-16-17-8-4-3-5-9-17/h3-13,15H,2,14,16H2,1H3,(H,28,31)(H2,27,29,30,34)
InChIKeyYVSSLEOLQXCDPC-UHFFFAOYSA-N
XLogP4.77
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.46
LogP ≤ 54.77
H-Bond Donors ≤ 53
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-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343152
3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343187
3-bromo-4-ethoxy-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 17074194
3-iodo-4-methoxy-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4938197
N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide
CID 17343077
2-(2-methoxyethoxy)-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17356241
3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343209
3-bromo-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide
CID 17343172
3-iodo-4-methyl-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4938215
3-bromo-N'-(2-prop-2-enoxybenzoyl)-4-propoxybenzohydrazide
CID 17342922
3-bromo-4-(2-methylpropoxy)-N'-(2-phenylmethoxybenzoyl)benzohydrazide
CID 17351934
3-bromo-4-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17343184

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide?
The IUPAC name of 3-bromo-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide (CID 17343234) is 3-bromo-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide?
The canonical SMILES for 3-bromo-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2OCc2ccccc2)cc1Br.
What is the InChIKey of 3-bromo-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide?
The InChIKey is YVSSLEOLQXCDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O4S/c1-2-14-32-22-13-12-18(15-20(22)26)23(30)27-25(34)29-28-24(31)19-10-6-7-11-21(19)33-16-17-8-4-3-5-9-17/h3-13,15H,2,14,16H2,1H3,(H,28,31)(H2,27,29,30,34).
What are the key properties of 3-bromo-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide?
3-bromo-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide has a molecular weight of 542.46 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 17343234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).