3-[(4-bromobenzoyl)carbamothioylamino]-N-butylbenzamide

C19H20BrN3O2S — CID 54791672

IUPAC3-[(4-bromobenzoyl)carbamothioylamino]-N-butylbenzamide
SMILESCCCCNC(=O)c1cccc(NC(=S)NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C19H20BrN3O2S/c1-2-3-11-21-17(24)14-5-4-6-16(12-14)22-19(26)23-18(25)13-7-9-15(20)10-8-13/h4-10,12H,2-3,11H2,1H3,(H,21,24)(H2,22,23,25,26)
InChIKeyVDGUIHIXSSXVAX-UHFFFAOYSA-N
MW434.36 g/mol
LogP4.11
Rot. Bonds6

About 3-[(4-bromobenzoyl)carbamothioylamino]-N-butylbenzamide

3-[(4-bromobenzoyl)carbamothioylamino]-N-butylbenzamide (PubChem CID 54791672) has the molecular formula C19H20BrN3O2S and a molecular weight of 434.36 g/mol. Its IUPAC name is 3-[(4-bromobenzoyl)carbamothioylamino]-N-butylbenzamide.

Molecular Properties

Compound Name3-[(4-bromobenzoyl)carbamothioylamino]-N-butylbenzamide
PubChem CID54791672
Molecular FormulaC19H20BrN3O2S
Molecular Weight434.36 g/mol
Exact Mass433.05
IUPAC Name3-[(4-bromobenzoyl)carbamothioylamino]-N-butylbenzamide
SMILESCCCCNC(=O)c1cccc(NC(=S)NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C19H20BrN3O2S/c1-2-3-11-21-17(24)14-5-4-6-16(12-14)22-19(26)23-18(25)13-7-9-15(20)10-8-13/h4-10,12H,2-3,11H2,1H3,(H,21,24)(H2,22,23,25,26)
InChIKeyVDGUIHIXSSXVAX-UHFFFAOYSA-N
XLogP4.11
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(4-bromobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 54791466
3-bromo-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54791512
N-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 17197253
N-butyl-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17197257
5-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17197294
3-bromo-N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54791485
3-[(4-bromobenzoyl)carbamothioylamino]-N,N-diethylbenzamide
CID 54791581
N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-chlorobenzamide
CID 17197199
3-bromo-4-butoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 26160805
N-butyl-3-(octanoylcarbamothioylamino)benzamide
CID 17197277
3-bromo-N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 17195350
N-butyl-3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17197307

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromobenzoyl)carbamothioylamino]-N-butylbenzamide?
The IUPAC name of 3-[(4-bromobenzoyl)carbamothioylamino]-N-butylbenzamide (CID 54791672) is 3-[(4-bromobenzoyl)carbamothioylamino]-N-butylbenzamide.
What is the SMILES notation for 3-[(4-bromobenzoyl)carbamothioylamino]-N-butylbenzamide?
The canonical SMILES for 3-[(4-bromobenzoyl)carbamothioylamino]-N-butylbenzamide is CCCCNC(=O)c1cccc(NC(=S)NC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 3-[(4-bromobenzoyl)carbamothioylamino]-N-butylbenzamide?
The InChIKey is VDGUIHIXSSXVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O2S/c1-2-3-11-21-17(24)14-5-4-6-16(12-14)22-19(26)23-18(25)13-7-9-15(20)10-8-13/h4-10,12H,2-3,11H2,1H3,(H,21,24)(H2,22,23,25,26).
What are the key properties of 3-[(4-bromobenzoyl)carbamothioylamino]-N-butylbenzamide?
3-[(4-bromobenzoyl)carbamothioylamino]-N-butylbenzamide has a molecular weight of 434.36 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromobenzoyl)carbamothioylamino]-N-butylbenzamide is sourced from PubChem (CID 54791672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).