5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxybenzenecarbothioamide

C16H25N3OS — CID 65339067

IUPAC5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxybenzenecarbothioamide
SMILESCOc1ccc(CN2CCC(N(C)C)CC2)cc1C(N)=S
InChIInChI=1S/C16H25N3OS/c1-18(2)13-6-8-19(9-7-13)11-12-4-5-15(20-3)14(10-12)16(17)21/h4-5,10,13H,6-9,11H2,1-3H3,(H2,17,21)
InChIKeyYUYDVQQBFIZRIN-UHFFFAOYSA-N
MW307.46 g/mol
LogP1.86
Rot. Bonds5

About 5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxybenzenecarbothioamide

5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxybenzenecarbothioamide (PubChem CID 65339067) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxybenzenecarbothioamide
PubChem CID65339067
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxybenzenecarbothioamide
SMILESCOc1ccc(CN2CCC(N(C)C)CC2)cc1C(N)=S
InChIInChI=1S/C16H25N3OS/c1-18(2)13-6-8-19(9-7-13)11-12-4-5-15(20-3)14(10-12)16(17)21/h4-5,10,13H,6-9,11H2,1-3H3,(H2,17,21)
InChIKeyYUYDVQQBFIZRIN-UHFFFAOYSA-N
XLogP1.86
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-fluorobenzenecarbothioamide
CID 107879201
1-[(3-bromo-4-methoxyphenyl)methyl]-N,N-dimethylpiperidin-4-amine
CID 60969227
5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 77065803
5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
CID 65339321
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzenecarbothioamide
CID 65339019
5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 65339207
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-N,N-dimethylpiperidin-4-amine
CID 106785254
5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-methoxybenzenecarbothioamide
CID 65339301
1-[[3-methoxy-4-(methylamino)phenyl]methyl]-N,N-dimethylpiperidin-4-amine
CID 163534558
2-methoxy-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 65339348
2-methoxy-5-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 65343846
2-methoxy-5-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889140

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxybenzenecarbothioamide?
The IUPAC name of 5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxybenzenecarbothioamide (CID 65339067) is 5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxybenzenecarbothioamide.
What is the SMILES notation for 5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxybenzenecarbothioamide?
The canonical SMILES for 5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxybenzenecarbothioamide is COc1ccc(CN2CCC(N(C)C)CC2)cc1C(N)=S.
What is the InChIKey of 5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxybenzenecarbothioamide?
The InChIKey is YUYDVQQBFIZRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-18(2)13-6-8-19(9-7-13)11-12-4-5-15(20-3)14(10-12)16(17)21/h4-5,10,13H,6-9,11H2,1-3H3,(H2,17,21).
What are the key properties of 5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxybenzenecarbothioamide?
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxybenzenecarbothioamide has a molecular weight of 307.46 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxybenzenecarbothioamide is sourced from PubChem (CID 65339067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).