3-methyl-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide

C15H22N2OS — CID 107108942

IUPAC3-methyl-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1OCC1CCCCN1C
InChIInChI=1S/C15H22N2OS/c1-11-6-5-8-13(15(16)19)14(11)18-10-12-7-3-4-9-17(12)2/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H2,16,19)
InChIKeyCWIQYADNNCGURE-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.49
Rot. Bonds4

About 3-methyl-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide

3-methyl-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide (PubChem CID 107108942) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-methyl-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide
PubChem CID107108942
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name3-methyl-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1OCC1CCCCN1C
InChIInChI=1S/C15H22N2OS/c1-11-6-5-8-13(15(16)19)14(11)18-10-12-7-3-4-9-17(12)2/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H2,16,19)
InChIKeyCWIQYADNNCGURE-UHFFFAOYSA-N
XLogP2.49
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide
CID 114903767
3-methyl-2-(2-phenoxyethoxy)benzenecarbothioamide
CID 107108759
2,6-dimethyl-4-[(1-methylpiperidin-2-yl)methoxy]pyridine-3-carbothioamide
CID 81054789
3-bromo-4-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide
CID 82805149
[3-[(1-methylpiperidin-2-yl)methoxy]phenyl]methanamine
CID 102814695
2-(2,2-difluoroethoxy)-3-methylbenzenecarbothioamide
CID 107108968
3,5-difluoro-4-[(1-methylpiperidin-2-yl)methoxy]aniline
CID 65472075
[6-[(1-methylpiperidin-2-yl)methoxy]-2-pyridinyl]methanamine
CID 65471873
3-methoxy-6-[(1-methylpiperidin-2-yl)methoxy]pyridazine
CID 117063213
5-methyl-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarboximidamide
CID 107930849
2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoic acid
CID 170367933
3-[(1-methylpiperidin-2-yl)methoxy]-N-[3-[(1-methylpiperidin-2-yl)methoxy]phenyl]aniline
CID 20738719

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide?
The IUPAC name of 3-methyl-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide (CID 107108942) is 3-methyl-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 3-methyl-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide?
The canonical SMILES for 3-methyl-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide is Cc1cccc(C(N)=S)c1OCC1CCCCN1C.
What is the InChIKey of 3-methyl-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide?
The InChIKey is CWIQYADNNCGURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-11-6-5-8-13(15(16)19)14(11)18-10-12-7-3-4-9-17(12)2/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H2,16,19).
What are the key properties of 3-methyl-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide?
3-methyl-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide has a molecular weight of 278.42 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 107108942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).