2-methoxy-5-[(2-propylpiperidin-1-yl)methyl]benzenecarbothioamide

C17H26N2OS — CID 83046047

IUPAC2-methoxy-5-[(2-propylpiperidin-1-yl)methyl]benzenecarbothioamide
SMILESCCCC1CCCCN1Cc1ccc(OC)c(C(N)=S)c1
InChIInChI=1S/C17H26N2OS/c1-3-6-14-7-4-5-10-19(14)12-13-8-9-16(20-2)15(11-13)17(18)21/h8-9,11,14H,3-7,10,12H2,1-2H3,(H2,18,21)
InChIKeyQOHYHJVOTWWHON-UHFFFAOYSA-N
MW306.48 g/mol
LogP3.48
Rot. Bonds6

About 2-methoxy-5-[(2-propylpiperidin-1-yl)methyl]benzenecarbothioamide

2-methoxy-5-[(2-propylpiperidin-1-yl)methyl]benzenecarbothioamide (PubChem CID 83046047) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is 2-methoxy-5-[(2-propylpiperidin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-methoxy-5-[(2-propylpiperidin-1-yl)methyl]benzenecarbothioamide
PubChem CID83046047
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC Name2-methoxy-5-[(2-propylpiperidin-1-yl)methyl]benzenecarbothioamide
SMILESCCCC1CCCCN1Cc1ccc(OC)c(C(N)=S)c1
InChIInChI=1S/C17H26N2OS/c1-3-6-14-7-4-5-10-19(14)12-13-8-9-16(20-2)15(11-13)17(18)21/h8-9,11,14H,3-7,10,12H2,1-2H3,(H2,18,21)
InChIKeyQOHYHJVOTWWHON-UHFFFAOYSA-N
XLogP3.48
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.48
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-[(2-ethylazepan-1-yl)methyl]-2-methoxybenzenecarbothioamide
CID 106788955
2-methoxy-4-[(2-propylpiperidin-1-yl)methyl]benzoic acid
CID 106793710
2-methoxy-5-[(2-propylpiperidin-1-yl)methyl]benzonitrile
CID 83055995
5-[(2-ethylpiperidin-1-yl)methyl]-2-methoxybenzenecarboximidamide
CID 65338983
5-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]-2-methoxybenzenecarboximidamide
CID 65340327
2-fluoro-5-[(2-propylpiperidin-1-yl)methyl]benzoic acid
CID 107880904
N'-hydroxy-2-methoxy-5-[(2-methylazepan-1-yl)methyl]benzenecarboximidamide
CID 77065911
1-[4-methoxy-3-[(2-propylpiperidin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 83053445
2-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]azepane
CID 116638601
3-methoxy-4-[(2-propylpiperidin-1-yl)methyl]aniline
CID 107208527
[(2R)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 40542884
2-methoxy-5-[[(2R)-2-(2-pyridin-2-ylethyl)piperidin-1-yl]methyl]benzoic acid
CID 99927710

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(2-propylpiperidin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-methoxy-5-[(2-propylpiperidin-1-yl)methyl]benzenecarbothioamide (CID 83046047) is 2-methoxy-5-[(2-propylpiperidin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-methoxy-5-[(2-propylpiperidin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-methoxy-5-[(2-propylpiperidin-1-yl)methyl]benzenecarbothioamide is CCCC1CCCCN1Cc1ccc(OC)c(C(N)=S)c1.
What is the InChIKey of 2-methoxy-5-[(2-propylpiperidin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is QOHYHJVOTWWHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-3-6-14-7-4-5-10-19(14)12-13-8-9-16(20-2)15(11-13)17(18)21/h8-9,11,14H,3-7,10,12H2,1-2H3,(H2,18,21).
What are the key properties of 2-methoxy-5-[(2-propylpiperidin-1-yl)methyl]benzenecarbothioamide?
2-methoxy-5-[(2-propylpiperidin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 306.48 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(2-propylpiperidin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 83046047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).