4-chloro-N-(2-methylpropyl)benzenecarbothioamide

C11H14ClNS — CID 3033448

IUPAC4-chloro-N-(2-methylpropyl)benzenecarbothioamide
SMILESCC(C)CNC(=S)c1ccc(Cl)cc1
InChIInChI=1S/C11H14ClNS/c1-8(2)7-13-11(14)9-3-5-10(12)6-4-9/h3-6,8H,7H2,1-2H3,(H,13,14)
InChIKeyLLWCWIZIBBTTPU-UHFFFAOYSA-N
MW227.76 g/mol
LogP3.26
Rot. Bonds3

About 4-chloro-N-(2-methylpropyl)benzenecarbothioamide

4-chloro-N-(2-methylpropyl)benzenecarbothioamide (PubChem CID 3033448) has the molecular formula C11H14ClNS and a molecular weight of 227.76 g/mol. Its IUPAC name is 4-chloro-N-(2-methylpropyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-N-(2-methylpropyl)benzenecarbothioamide
PubChem CID3033448
Molecular FormulaC11H14ClNS
Molecular Weight227.76 g/mol
Exact Mass227.05
IUPAC Name4-chloro-N-(2-methylpropyl)benzenecarbothioamide
SMILESCC(C)CNC(=S)c1ccc(Cl)cc1
InChIInChI=1S/C11H14ClNS/c1-8(2)7-13-11(14)9-3-5-10(12)6-4-9/h3-6,8H,7H2,1-2H3,(H,13,14)
InChIKeyLLWCWIZIBBTTPU-UHFFFAOYSA-N
XLogP3.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.76
LogP ≤ 53.26
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 4-chloro-N-(2-methylpropyl)benzenecarbothioamide?
The IUPAC name of 4-chloro-N-(2-methylpropyl)benzenecarbothioamide (CID 3033448) is 4-chloro-N-(2-methylpropyl)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-N-(2-methylpropyl)benzenecarbothioamide?
The canonical SMILES for 4-chloro-N-(2-methylpropyl)benzenecarbothioamide is CC(C)CNC(=S)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(2-methylpropyl)benzenecarbothioamide?
The InChIKey is LLWCWIZIBBTTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNS/c1-8(2)7-13-11(14)9-3-5-10(12)6-4-9/h3-6,8H,7H2,1-2H3,(H,13,14).
What are the key properties of 4-chloro-N-(2-methylpropyl)benzenecarbothioamide?
4-chloro-N-(2-methylpropyl)benzenecarbothioamide has a molecular weight of 227.76 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-methylpropyl)benzenecarbothioamide is sourced from PubChem (CID 3033448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).