2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzenecarbothioamide

C14H19ClN2S — CID 62948645

IUPAC2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzenecarbothioamide
SMILESCC1CCN(c2ccc(C(N)=S)c(Cl)c2)C(C)C1
InChIInChI=1S/C14H19ClN2S/c1-9-5-6-17(10(2)7-9)11-3-4-12(14(16)18)13(15)8-11/h3-4,8-10H,5-7H2,1-2H3,(H2,16,18)
InChIKeySHSJZLJNARXTGA-UHFFFAOYSA-N
MW282.84 g/mol
LogP3.60
Rot. Bonds2

About 2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzenecarbothioamide

2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzenecarbothioamide (PubChem CID 62948645) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzenecarbothioamide
PubChem CID62948645
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC Name2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzenecarbothioamide
SMILESCC1CCN(c2ccc(C(N)=S)c(Cl)c2)C(C)C1
InChIInChI=1S/C14H19ClN2S/c1-9-5-6-17(10(2)7-9)11-3-4-12(14(16)18)13(15)8-11/h3-4,8-10H,5-7H2,1-2H3,(H2,16,18)
InChIKeySHSJZLJNARXTGA-UHFFFAOYSA-N
XLogP3.60
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzenecarbothioamide (CID 62948645) is 2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzenecarbothioamide is CC1CCN(c2ccc(C(N)=S)c(Cl)c2)C(C)C1.
What is the InChIKey of 2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzenecarbothioamide?
The InChIKey is SHSJZLJNARXTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c1-9-5-6-17(10(2)7-9)11-3-4-12(14(16)18)13(15)8-11/h3-4,8-10H,5-7H2,1-2H3,(H2,16,18).
What are the key properties of 2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzenecarbothioamide?
2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzenecarbothioamide has a molecular weight of 282.84 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 62948645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).