2-chloro-4-(2-methylpiperidin-1-yl)benzenecarbothioamide

C13H17ClN2S — CID 62948273

IUPAC2-chloro-4-(2-methylpiperidin-1-yl)benzenecarbothioamide
SMILESCC1CCCCN1c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C13H17ClN2S/c1-9-4-2-3-7-16(9)10-5-6-11(13(15)17)12(14)8-10/h5-6,8-9H,2-4,7H2,1H3,(H2,15,17)
InChIKeyPMFPPRZBDTYVFY-UHFFFAOYSA-N
MW268.81 g/mol
LogP3.35
Rot. Bonds2

About 2-chloro-4-(2-methylpiperidin-1-yl)benzenecarbothioamide

2-chloro-4-(2-methylpiperidin-1-yl)benzenecarbothioamide (PubChem CID 62948273) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is 2-chloro-4-(2-methylpiperidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(2-methylpiperidin-1-yl)benzenecarbothioamide
PubChem CID62948273
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC Name2-chloro-4-(2-methylpiperidin-1-yl)benzenecarbothioamide
SMILESCC1CCCCN1c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C13H17ClN2S/c1-9-4-2-3-7-16(9)10-5-6-11(13(15)17)12(14)8-10/h5-6,8-9H,2-4,7H2,1H3,(H2,15,17)
InChIKeyPMFPPRZBDTYVFY-UHFFFAOYSA-N
XLogP3.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 53.35
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-methylpiperidin-1-yl)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(2-methylpiperidin-1-yl)benzenecarbothioamide (CID 62948273) is 2-chloro-4-(2-methylpiperidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(2-methylpiperidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(2-methylpiperidin-1-yl)benzenecarbothioamide is CC1CCCCN1c1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2-methylpiperidin-1-yl)benzenecarbothioamide?
The InChIKey is PMFPPRZBDTYVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S/c1-9-4-2-3-7-16(9)10-5-6-11(13(15)17)12(14)8-10/h5-6,8-9H,2-4,7H2,1H3,(H2,15,17).
What are the key properties of 2-chloro-4-(2-methylpiperidin-1-yl)benzenecarbothioamide?
2-chloro-4-(2-methylpiperidin-1-yl)benzenecarbothioamide has a molecular weight of 268.81 g/mol, XLogP of 3.35, 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-methylpiperidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 62948273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).