3-bromo-4-butoxy-N-[(3-cyanophenyl)carbamothioyl]benzamide

C19H18BrN3O2S — CID 4956007

IUPAC3-bromo-4-butoxy-N-[(3-cyanophenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(C#N)c2)cc1Br
InChIInChI=1S/C19H18BrN3O2S/c1-2-3-9-25-17-8-7-14(11-16(17)20)18(24)23-19(26)22-15-6-4-5-13(10-15)12-21/h4-8,10-11H,2-3,9H2,1H3,(H2,22,23,24,26)
InChIKeyLASUWWXCGCDEBA-UHFFFAOYSA-N
MW432.34 g/mol
LogP4.63
Rot. Bonds6

About 3-bromo-4-butoxy-N-[(3-cyanophenyl)carbamothioyl]benzamide

3-bromo-4-butoxy-N-[(3-cyanophenyl)carbamothioyl]benzamide (PubChem CID 4956007) has the molecular formula C19H18BrN3O2S and a molecular weight of 432.34 g/mol. Its IUPAC name is 3-bromo-4-butoxy-N-[(3-cyanophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-butoxy-N-[(3-cyanophenyl)carbamothioyl]benzamide
PubChem CID4956007
Molecular FormulaC19H18BrN3O2S
Molecular Weight432.34 g/mol
Exact Mass431.03
IUPAC Name3-bromo-4-butoxy-N-[(3-cyanophenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(C#N)c2)cc1Br
InChIInChI=1S/C19H18BrN3O2S/c1-2-3-9-25-17-8-7-14(11-16(17)20)18(24)23-19(26)22-15-6-4-5-13(10-15)12-21/h4-8,10-11H,2-3,9H2,1H3,(H2,22,23,24,26)
InChIKeyLASUWWXCGCDEBA-UHFFFAOYSA-N
XLogP4.63
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-bromo-N-[(3-cyanophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17356860
3-bromo-4-butoxy-N-[(4-cyanophenyl)carbamothioyl]benzamide
CID 4955998
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-4-butoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 26160805
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-butoxybenzamide
CID 46762195
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170033
3-bromo-N-[(3-fluorophenyl)carbamothioyl]-4-propoxybenzamide
CID 54788674
3-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17204765
3-bromo-4-butoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252567

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxy-N-[(3-cyanophenyl)carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-butoxy-N-[(3-cyanophenyl)carbamothioyl]benzamide (CID 4956007) is 3-bromo-4-butoxy-N-[(3-cyanophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-butoxy-N-[(3-cyanophenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-butoxy-N-[(3-cyanophenyl)carbamothioyl]benzamide is CCCCOc1ccc(C(=O)NC(=S)Nc2cccc(C#N)c2)cc1Br.
What is the InChIKey of 3-bromo-4-butoxy-N-[(3-cyanophenyl)carbamothioyl]benzamide?
The InChIKey is LASUWWXCGCDEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2S/c1-2-3-9-25-17-8-7-14(11-16(17)20)18(24)23-19(26)22-15-6-4-5-13(10-15)12-21/h4-8,10-11H,2-3,9H2,1H3,(H2,22,23,24,26).
What are the key properties of 3-bromo-4-butoxy-N-[(3-cyanophenyl)carbamothioyl]benzamide?
3-bromo-4-butoxy-N-[(3-cyanophenyl)carbamothioyl]benzamide has a molecular weight of 432.34 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butoxy-N-[(3-cyanophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4956007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).