4-[(4-bromobenzoyl)carbamothioylamino]-N-butan-2-ylbenzamide

C19H20BrN3O2S — CID 54791779

IUPAC4-[(4-bromobenzoyl)carbamothioylamino]-N-butan-2-ylbenzamide
SMILESCCC(C)NC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H20BrN3O2S/c1-3-12(2)21-17(24)14-6-10-16(11-7-14)22-19(26)23-18(25)13-4-8-15(20)9-5-13/h4-12H,3H2,1-2H3,(H,21,24)(H2,22,23,25,26)
InChIKeyJQZDHCCVKONVOT-UHFFFAOYSA-N
MW434.36 g/mol
LogP4.10
Rot. Bonds5

About 4-[(4-bromobenzoyl)carbamothioylamino]-N-butan-2-ylbenzamide

4-[(4-bromobenzoyl)carbamothioylamino]-N-butan-2-ylbenzamide (PubChem CID 54791779) has the molecular formula C19H20BrN3O2S and a molecular weight of 434.36 g/mol. Its IUPAC name is 4-[(4-bromobenzoyl)carbamothioylamino]-N-butan-2-ylbenzamide.

Molecular Properties

Compound Name4-[(4-bromobenzoyl)carbamothioylamino]-N-butan-2-ylbenzamide
PubChem CID54791779
Molecular FormulaC19H20BrN3O2S
Molecular Weight434.36 g/mol
Exact Mass433.05
IUPAC Name4-[(4-bromobenzoyl)carbamothioylamino]-N-butan-2-ylbenzamide
SMILESCCC(C)NC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H20BrN3O2S/c1-3-12(2)21-17(24)14-6-10-16(11-7-14)22-19(26)23-18(25)13-4-8-15(20)9-5-13/h4-12H,3H2,1-2H3,(H,21,24)(H2,22,23,25,26)
InChIKeyJQZDHCCVKONVOT-UHFFFAOYSA-N
XLogP4.10
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-4-[(4-nitrobenzoyl)carbamothioylamino]benzamide
CID 17201421
3-bromo-N-[[4-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17201480
N-[(4-acetamidophenyl)carbamothioyl]-4-bromobenzamide
CID 3477981
methyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate
CID 54791953
4-acetamido-N-butan-2-ylbenzamide
CID 4540233
N-butan-2-yl-4-[(2-cyclopentylacetyl)carbamothioylamino]benzamide
CID 54786736
3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 17199186
methyl 4-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17201378
N-[4-(acetylcarbamothioylamino)phenyl]-4-bromobenzamide
CID 5121140
N-[(2S)-butan-2-yl]-4-[(4-methoxybenzoyl)amino]benzamide
CID 42427383
4-[[(4-bromobenzoyl)amino]methyl]-N-butan-2-ylbenzamide
CID 4278402
N-[(2R)-butan-2-yl]-4-(2,2-dimethylpropanoylamino)benzamide
CID 42427493

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromobenzoyl)carbamothioylamino]-N-butan-2-ylbenzamide?
The IUPAC name of 4-[(4-bromobenzoyl)carbamothioylamino]-N-butan-2-ylbenzamide (CID 54791779) is 4-[(4-bromobenzoyl)carbamothioylamino]-N-butan-2-ylbenzamide.
What is the SMILES notation for 4-[(4-bromobenzoyl)carbamothioylamino]-N-butan-2-ylbenzamide?
The canonical SMILES for 4-[(4-bromobenzoyl)carbamothioylamino]-N-butan-2-ylbenzamide is CCC(C)NC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[(4-bromobenzoyl)carbamothioylamino]-N-butan-2-ylbenzamide?
The InChIKey is JQZDHCCVKONVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O2S/c1-3-12(2)21-17(24)14-6-10-16(11-7-14)22-19(26)23-18(25)13-4-8-15(20)9-5-13/h4-12H,3H2,1-2H3,(H,21,24)(H2,22,23,25,26).
What are the key properties of 4-[(4-bromobenzoyl)carbamothioylamino]-N-butan-2-ylbenzamide?
4-[(4-bromobenzoyl)carbamothioylamino]-N-butan-2-ylbenzamide has a molecular weight of 434.36 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromobenzoyl)carbamothioylamino]-N-butan-2-ylbenzamide is sourced from PubChem (CID 54791779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).