N-(4-butylphenyl)-3-chlorobenzenecarbothioamide

C17H18ClNS — CID 3005906

IUPACN-(4-butylphenyl)-3-chlorobenzenecarbothioamide
SMILESCCCCc1ccc(NC(=S)c2cccc(Cl)c2)cc1
InChIInChI=1S/C17H18ClNS/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)
InChIKeyWCKAEYKCAITZLS-UHFFFAOYSA-N
MW303.86 g/mol
LogP5.47
Rot. Bonds5

About N-(4-butylphenyl)-3-chlorobenzenecarbothioamide

N-(4-butylphenyl)-3-chlorobenzenecarbothioamide (PubChem CID 3005906) has the molecular formula C17H18ClNS and a molecular weight of 303.86 g/mol. Its IUPAC name is N-(4-butylphenyl)-3-chlorobenzenecarbothioamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-3-chlorobenzenecarbothioamide
PubChem CID3005906
Molecular FormulaC17H18ClNS
Molecular Weight303.86 g/mol
Exact Mass303.08
IUPAC NameN-(4-butylphenyl)-3-chlorobenzenecarbothioamide
SMILESCCCCc1ccc(NC(=S)c2cccc(Cl)c2)cc1
InChIInChI=1S/C17H18ClNS/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)
InChIKeyWCKAEYKCAITZLS-UHFFFAOYSA-N
XLogP5.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.86
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-3-chlorobenzenecarbothioamide?
The IUPAC name of N-(4-butylphenyl)-3-chlorobenzenecarbothioamide (CID 3005906) is N-(4-butylphenyl)-3-chlorobenzenecarbothioamide.
What is the SMILES notation for N-(4-butylphenyl)-3-chlorobenzenecarbothioamide?
The canonical SMILES for N-(4-butylphenyl)-3-chlorobenzenecarbothioamide is CCCCc1ccc(NC(=S)c2cccc(Cl)c2)cc1.
What is the InChIKey of N-(4-butylphenyl)-3-chlorobenzenecarbothioamide?
The InChIKey is WCKAEYKCAITZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNS/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 N-(4-butylphenyl)-3-chlorobenzenecarbothioamide?
N-(4-butylphenyl)-3-chlorobenzenecarbothioamide has a molecular weight of 303.86 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-3-chlorobenzenecarbothioamide is sourced from PubChem (CID 3005906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).