3-(4-methylpiperidine-1-carbonyl)benzenecarbothioamide

C14H18N2OS — CID 24698917

IUPAC3-(4-methylpiperidine-1-carbonyl)benzenecarbothioamide
SMILESCC1CCN(C(=O)c2cccc(C(N)=S)c2)CC1
InChIInChI=1S/C14H18N2OS/c1-10-5-7-16(8-6-10)14(17)12-4-2-3-11(9-12)13(15)18/h2-4,9-10H,5-8H2,1H3,(H2,15,18)
InChIKeyMCBZMYXWJJRHEV-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.19
Rot. Bonds2

About 3-(4-methylpiperidine-1-carbonyl)benzenecarbothioamide

3-(4-methylpiperidine-1-carbonyl)benzenecarbothioamide (PubChem CID 24698917) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 3-(4-methylpiperidine-1-carbonyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-(4-methylpiperidine-1-carbonyl)benzenecarbothioamide
PubChem CID24698917
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name3-(4-methylpiperidine-1-carbonyl)benzenecarbothioamide
SMILESCC1CCN(C(=O)c2cccc(C(N)=S)c2)CC1
InChIInChI=1S/C14H18N2OS/c1-10-5-7-16(8-6-10)14(17)12-4-2-3-11(9-12)13(15)18/h2-4,9-10H,5-8H2,1H3,(H2,15,18)
InChIKeyMCBZMYXWJJRHEV-UHFFFAOYSA-N
XLogP2.19
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-propan-2-ylpiperidine-1-carbonyl)benzenecarbothioamide
CID 103495637
(3-aminophenyl)-(4-methylpiperidin-1-yl)methanone
CID 16778020
[3-(4-ethylpiperazine-1-carbonyl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 109052272
4-[3-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 126484492
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenecarbothioamide
CID 115559904
3-(4-methylpiperidine-1-carbonyl)-N-propan-2-ylbenzamide
CID 109050480
3-(4-propylpiperazine-1-carbonyl)benzenecarbothioamide
CID 24689662
(4-methylazepan-1-yl)-(3-methylphenyl)methanone
CID 84581250
(3-ethynylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 170459136
(4-methylpiperidin-1-yl)-(3-propan-2-yloxyphenyl)methanone
CID 8779088
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
[3-(aminomethyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63622383

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperidine-1-carbonyl)benzenecarbothioamide?
The IUPAC name of 3-(4-methylpiperidine-1-carbonyl)benzenecarbothioamide (CID 24698917) is 3-(4-methylpiperidine-1-carbonyl)benzenecarbothioamide.
What is the SMILES notation for 3-(4-methylpiperidine-1-carbonyl)benzenecarbothioamide?
The canonical SMILES for 3-(4-methylpiperidine-1-carbonyl)benzenecarbothioamide is CC1CCN(C(=O)c2cccc(C(N)=S)c2)CC1.
What is the InChIKey of 3-(4-methylpiperidine-1-carbonyl)benzenecarbothioamide?
The InChIKey is MCBZMYXWJJRHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-10-5-7-16(8-6-10)14(17)12-4-2-3-11(9-12)13(15)18/h2-4,9-10H,5-8H2,1H3,(H2,15,18).
What are the key properties of 3-(4-methylpiperidine-1-carbonyl)benzenecarbothioamide?
3-(4-methylpiperidine-1-carbonyl)benzenecarbothioamide has a molecular weight of 262.38 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperidine-1-carbonyl)benzenecarbothioamide is sourced from PubChem (CID 24698917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).