3-bromo-4-butoxy-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide

C19H18BrCl2N3O3S — CID 4956187

IUPAC3-bromo-4-butoxy-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(Cl)cc2Cl)cc1Br
InChIInChI=1S/C19H18BrCl2N3O3S/c1-2-3-8-28-16-7-4-11(9-14(16)20)17(26)23-19(29)25-24-18(27)13-6-5-12(21)10-15(13)22/h4-7,9-10H,2-3,8H2,1H3,(H,24,27)(H2,23,25,26,29)
InChIKeyNPNZTOCVNVNCDQ-UHFFFAOYSA-N
MW519.25 g/mol
LogP4.88
Rot. Bonds6

About 3-bromo-4-butoxy-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide

3-bromo-4-butoxy-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide (PubChem CID 4956187) has the molecular formula C19H18BrCl2N3O3S and a molecular weight of 519.25 g/mol. Its IUPAC name is 3-bromo-4-butoxy-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-butoxy-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide
PubChem CID4956187
Molecular FormulaC19H18BrCl2N3O3S
Molecular Weight519.25 g/mol
Exact Mass516.96
IUPAC Name3-bromo-4-butoxy-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(Cl)cc2Cl)cc1Br
InChIInChI=1S/C19H18BrCl2N3O3S/c1-2-3-8-28-16-7-4-11(9-14(16)20)17(26)23-19(29)25-24-18(27)13-6-5-12(21)10-15(13)22/h4-7,9-10H,2-3,8H2,1H3,(H,24,27)(H2,23,25,26,29)
InChIKeyNPNZTOCVNVNCDQ-UHFFFAOYSA-N
XLogP4.88
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.25
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-(2,4-dichlorobenzoyl)-4-ethoxybenzohydrazide
CID 17073868
3-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4959970
3-bromo-4-butoxy-N'-(2-chlorobenzoyl)benzohydrazide
CID 4955884
3-bromo-4-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4956198
3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343187
5-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357668
3-bromo-4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4959904
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2,4-dichlorobenzamide
CID 4926378
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-butoxybenzamide
CID 4956241
3-bromo-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-methylbenzamide
CID 4511141
3-bromo-N-[(hexanoylamino)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17357122
3-bromo-4-butoxy-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4956152

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxy-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-butoxy-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide (CID 4956187) is 3-bromo-4-butoxy-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-butoxy-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-butoxy-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide is CCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(Cl)cc2Cl)cc1Br.
What is the InChIKey of 3-bromo-4-butoxy-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is NPNZTOCVNVNCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrCl2N3O3S/c1-2-3-8-28-16-7-4-11(9-14(16)20)17(26)23-19(29)25-24-18(27)13-6-5-12(21)10-15(13)22/h4-7,9-10H,2-3,8H2,1H3,(H,24,27)(H2,23,25,26,29).
What are the key properties of 3-bromo-4-butoxy-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide?
3-bromo-4-butoxy-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 519.25 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butoxy-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4956187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).