3-bromo-N-(4-butylphenyl)benzenecarbothioamide

C17H18BrNS — CID 3005909

IUPAC3-bromo-N-(4-butylphenyl)benzenecarbothioamide
SMILESCCCCc1ccc(NC(=S)c2cccc(Br)c2)cc1
InChIInChI=1S/C17H18BrNS/c1-2-3-5-13-8-10-16(11-9-13)19-17(20)14-6-4-7-15(18)12-14/h4,6-12H,2-3,5H2,1H3,(H,19,20)
InChIKeyGUVQWIQOUUONLY-UHFFFAOYSA-N
MW348.31 g/mol
LogP5.58
Rot. Bonds5

About 3-bromo-N-(4-butylphenyl)benzenecarbothioamide

3-bromo-N-(4-butylphenyl)benzenecarbothioamide (PubChem CID 3005909) has the molecular formula C17H18BrNS and a molecular weight of 348.31 g/mol. Its IUPAC name is 3-bromo-N-(4-butylphenyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-N-(4-butylphenyl)benzenecarbothioamide
PubChem CID3005909
Molecular FormulaC17H18BrNS
Molecular Weight348.31 g/mol
Exact Mass347.03
IUPAC Name3-bromo-N-(4-butylphenyl)benzenecarbothioamide
SMILESCCCCc1ccc(NC(=S)c2cccc(Br)c2)cc1
InChIInChI=1S/C17H18BrNS/c1-2-3-5-13-8-10-16(11-9-13)19-17(20)14-6-4-7-15(18)12-14/h4,6-12H,2-3,5H2,1H3,(H,19,20)
InChIKeyGUVQWIQOUUONLY-UHFFFAOYSA-N
XLogP5.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.31
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(4-bromophenyl)benzenecarbothioamide
CID 3001424
N-(4-butylphenyl)-3-nitrobenzenecarbothioamide
CID 3005910
3-bromo-N-(4-methylphenyl)benzenecarbothioamide
CID 3001420
N'-(3-bromophenyl)-N-(4-butylphenyl)oxamide
CID 108502479
2-(3-bromophenoxy)-N-(4-butylphenyl)acetamide
CID 19171423
1-(4-bromophenyl)-3-(4-butylphenyl)urea
CID 108869207
1-bromo-3-(4-butylphenyl)benzene
CID 83666147
N-[(4-butylphenyl)carbamothioyl]-3-fluorobenzamide
CID 2279604
N,N'-bis(4-butylphenyl)oxamide
CID 3438016
1-(4-butylphenyl)-3-(3,5-difluorophenyl)thiourea
CID 53488849
4-bromo-N-(4-butylphenyl)-2-fluorobenzamide
CID 43216193
1-(4-butylphenyl)-3-(dimethylamino)thiourea
CID 8626030

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-butylphenyl)benzenecarbothioamide?
The IUPAC name of 3-bromo-N-(4-butylphenyl)benzenecarbothioamide (CID 3005909) is 3-bromo-N-(4-butylphenyl)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-N-(4-butylphenyl)benzenecarbothioamide?
The canonical SMILES for 3-bromo-N-(4-butylphenyl)benzenecarbothioamide is CCCCc1ccc(NC(=S)c2cccc(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-(4-butylphenyl)benzenecarbothioamide?
The InChIKey is GUVQWIQOUUONLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNS/c1-2-3-5-13-8-10-16(11-9-13)19-17(20)14-6-4-7-15(18)12-14/h4,6-12H,2-3,5H2,1H3,(H,19,20).
What are the key properties of 3-bromo-N-(4-butylphenyl)benzenecarbothioamide?
3-bromo-N-(4-butylphenyl)benzenecarbothioamide has a molecular weight of 348.31 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-butylphenyl)benzenecarbothioamide is sourced from PubChem (CID 3005909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).