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

C13H18N2S — CID 28600850

IUPAC2-(4-methylpiperidin-1-yl)benzenecarbothioamide
SMILESCC1CCN(c2ccccc2C(N)=S)CC1
InChIInChI=1S/C13H18N2S/c1-10-6-8-15(9-7-10)12-5-3-2-4-11(12)13(14)16/h2-5,10H,6-9H2,1H3,(H2,14,16)
InChIKeyMEKCTWUDRQCXKI-UHFFFAOYSA-N
MW234.37 g/mol
LogP2.56
Rot. Bonds2

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

2-(4-methylpiperidin-1-yl)benzenecarbothioamide (PubChem CID 28600850) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 2-(4-methylpiperidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(4-methylpiperidin-1-yl)benzenecarbothioamide
PubChem CID28600850
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name2-(4-methylpiperidin-1-yl)benzenecarbothioamide
SMILESCC1CCN(c2ccccc2C(N)=S)CC1
InChIInChI=1S/C13H18N2S/c1-10-6-8-15(9-7-10)12-5-3-2-4-11(12)13(14)16/h2-5,10H,6-9H2,1H3,(H2,14,16)
InChIKeyMEKCTWUDRQCXKI-UHFFFAOYSA-N
XLogP2.56
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 52.56
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-(4-methylpiperidin-1-yl)benzenecarbothioamide?
The IUPAC name of 2-(4-methylpiperidin-1-yl)benzenecarbothioamide (CID 28600850) is 2-(4-methylpiperidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-(4-methylpiperidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-(4-methylpiperidin-1-yl)benzenecarbothioamide is CC1CCN(c2ccccc2C(N)=S)CC1.
What is the InChIKey of 2-(4-methylpiperidin-1-yl)benzenecarbothioamide?
The InChIKey is MEKCTWUDRQCXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-10-6-8-15(9-7-10)12-5-3-2-4-11(12)13(14)16/h2-5,10H,6-9H2,1H3,(H2,14,16).
What are the key properties of 2-(4-methylpiperidin-1-yl)benzenecarbothioamide?
2-(4-methylpiperidin-1-yl)benzenecarbothioamide has a molecular weight of 234.37 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 28600850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).