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

C19H18BrN3O2S — CID 4955998

IUPAC3-bromo-4-butoxy-N-[(4-cyanophenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C#N)cc2)cc1Br
InChIInChI=1S/C19H18BrN3O2S/c1-2-3-10-25-17-9-6-14(11-16(17)20)18(24)23-19(26)22-15-7-4-13(12-21)5-8-15/h4-9,11H,2-3,10H2,1H3,(H2,22,23,24,26)
InChIKeyYMTKOVCCILIWRW-UHFFFAOYSA-N
MW432.34 g/mol
LogP4.63
Rot. Bonds6

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

3-bromo-4-butoxy-N-[(4-cyanophenyl)carbamothioyl]benzamide (PubChem CID 4955998) has the molecular formula C19H18BrN3O2S and a molecular weight of 432.34 g/mol. Its IUPAC name is 3-bromo-4-butoxy-N-[(4-cyanophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-butoxy-N-[(4-cyanophenyl)carbamothioyl]benzamide
PubChem CID4955998
Molecular FormulaC19H18BrN3O2S
Molecular Weight432.34 g/mol
Exact Mass431.03
IUPAC Name3-bromo-4-butoxy-N-[(4-cyanophenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C#N)cc2)cc1Br
InChIInChI=1S/C19H18BrN3O2S/c1-2-3-10-25-17-9-6-14(11-16(17)20)18(24)23-19(26)22-15-7-4-13(12-21)5-8-15/h4-9,11H,2-3,10H2,1H3,(H2,22,23,24,26)
InChIKeyYMTKOVCCILIWRW-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-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-4-butoxy-N-[(3-cyanophenyl)carbamothioyl]benzamide
CID 4956007
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959706
3-bromo-4-butoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252567
3-bromo-N-[(3-cyanophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17356860
N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4933897
3-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352339
3-bromo-4-butoxy-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 54780997
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17197152

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxy-N-[(4-cyanophenyl)carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-butoxy-N-[(4-cyanophenyl)carbamothioyl]benzamide (CID 4955998) is 3-bromo-4-butoxy-N-[(4-cyanophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-butoxy-N-[(4-cyanophenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-butoxy-N-[(4-cyanophenyl)carbamothioyl]benzamide is CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C#N)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-butoxy-N-[(4-cyanophenyl)carbamothioyl]benzamide?
The InChIKey is YMTKOVCCILIWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2S/c1-2-3-10-25-17-9-6-14(11-16(17)20)18(24)23-19(26)22-15-7-4-13(12-21)5-8-15/h4-9,11H,2-3,10H2,1H3,(H2,22,23,24,26).
What are the key properties of 3-bromo-4-butoxy-N-[(4-cyanophenyl)carbamothioyl]benzamide?
3-bromo-4-butoxy-N-[(4-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-[(4-cyanophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4955998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).