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

C16H25N3S — CID 107912225

IUPAC3-[methyl-[2-(1-methylpiperidin-2-yl)ethyl]amino]benzenecarbothioamide
SMILESCN(CCC1CCCCN1C)c1cccc(C(N)=S)c1
InChIInChI=1S/C16H25N3S/c1-18-10-4-3-7-14(18)9-11-19(2)15-8-5-6-13(12-15)16(17)20/h5-6,8,12,14H,3-4,7,9-11H2,1-2H3,(H2,17,20)
InChIKeyKWTPJNRBPNSADN-UHFFFAOYSA-N
MW291.46 g/mol
LogP2.63
Rot. Bonds5

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

3-[methyl-[2-(1-methylpiperidin-2-yl)ethyl]amino]benzenecarbothioamide (PubChem CID 107912225) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 3-[methyl-[2-(1-methylpiperidin-2-yl)ethyl]amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-[methyl-[2-(1-methylpiperidin-2-yl)ethyl]amino]benzenecarbothioamide
PubChem CID107912225
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name3-[methyl-[2-(1-methylpiperidin-2-yl)ethyl]amino]benzenecarbothioamide
SMILESCN(CCC1CCCCN1C)c1cccc(C(N)=S)c1
InChIInChI=1S/C16H25N3S/c1-18-10-4-3-7-14(18)9-11-19(2)15-8-5-6-13(12-15)16(17)20/h5-6,8,12,14H,3-4,7,9-11H2,1-2H3,(H2,17,20)
InChIKeyKWTPJNRBPNSADN-UHFFFAOYSA-N
XLogP2.63
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.63
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

3-amino-N-methyl-N-[2-(1-methylpiperidin-2-yl)ethyl]benzamide;dihydrochloride
CID 119894091
4-methoxy-N-methyl-N-[2-(1-methylpiperidin-2-yl)ethyl]aniline
CID 12923050
3-[methyl-[2-(2-oxo-1-pyridinyl)ethyl]amino]benzenecarbothioamide
CID 82897494
N-methyl-N-[[(2S)-1-methylpiperidin-2-yl]methyl]aniline
CID 57253639
3-fluoro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzenecarbothioamide
CID 107912273
N'-hydroxy-3-[methyl(3-pyrrolidin-1-ylpropyl)amino]benzenecarboximidamide
CID 76979517
N-(3-carbamothioylphenyl)-2-cyclopentyl-N-methylacetamide
CID 62971153
N-(3-carbamothioylphenyl)-2-cyclohexyl-N-methylacetamide
CID 62971169
3-bromo-4-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide
CID 82805149
4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]pyridine-2-carbothioamide
CID 79313788
3-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62971238
3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]benzenecarbothioamide
CID 82865562

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(1-methylpiperidin-2-yl)ethyl]amino]benzenecarbothioamide?
The IUPAC name of 3-[methyl-[2-(1-methylpiperidin-2-yl)ethyl]amino]benzenecarbothioamide (CID 107912225) is 3-[methyl-[2-(1-methylpiperidin-2-yl)ethyl]amino]benzenecarbothioamide.
What is the SMILES notation for 3-[methyl-[2-(1-methylpiperidin-2-yl)ethyl]amino]benzenecarbothioamide?
The canonical SMILES for 3-[methyl-[2-(1-methylpiperidin-2-yl)ethyl]amino]benzenecarbothioamide is CN(CCC1CCCCN1C)c1cccc(C(N)=S)c1.
What is the InChIKey of 3-[methyl-[2-(1-methylpiperidin-2-yl)ethyl]amino]benzenecarbothioamide?
The InChIKey is KWTPJNRBPNSADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-18-10-4-3-7-14(18)9-11-19(2)15-8-5-6-13(12-15)16(17)20/h5-6,8,12,14H,3-4,7,9-11H2,1-2H3,(H2,17,20).
What are the key properties of 3-[methyl-[2-(1-methylpiperidin-2-yl)ethyl]amino]benzenecarbothioamide?
3-[methyl-[2-(1-methylpiperidin-2-yl)ethyl]amino]benzenecarbothioamide has a molecular weight of 291.46 g/mol, XLogP of 2.63, 5 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)ethyl]amino]benzenecarbothioamide is sourced from PubChem (CID 107912225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).