3-[[(4-ethylcyclohexyl)-methylamino]methyl]pyridine-2-carbothioamide

C16H25N3S — CID 62894960

IUPAC3-[[(4-ethylcyclohexyl)-methylamino]methyl]pyridine-2-carbothioamide
SMILESCCC1CCC(N(C)Cc2cccnc2C(N)=S)CC1
InChIInChI=1S/C16H25N3S/c1-3-12-6-8-14(9-7-12)19(2)11-13-5-4-10-18-15(13)16(17)20/h4-5,10,12,14H,3,6-9,11H2,1-2H3,(H2,17,20)
InChIKeyMIKDPPOQZYKXIC-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.12
Rot. Bonds5

About 3-[[(4-ethylcyclohexyl)-methylamino]methyl]pyridine-2-carbothioamide

3-[[(4-ethylcyclohexyl)-methylamino]methyl]pyridine-2-carbothioamide (PubChem CID 62894960) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 3-[[(4-ethylcyclohexyl)-methylamino]methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[[(4-ethylcyclohexyl)-methylamino]methyl]pyridine-2-carbothioamide
PubChem CID62894960
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name3-[[(4-ethylcyclohexyl)-methylamino]methyl]pyridine-2-carbothioamide
SMILESCCC1CCC(N(C)Cc2cccnc2C(N)=S)CC1
InChIInChI=1S/C16H25N3S/c1-3-12-6-8-14(9-7-12)19(2)11-13-5-4-10-18-15(13)16(17)20/h4-5,10,12,14H,3,6-9,11H2,1-2H3,(H2,17,20)
InChIKeyMIKDPPOQZYKXIC-UHFFFAOYSA-N
XLogP3.12
TPSA42.15 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 ≤ 53.12
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-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbothioamide
CID 62894279
3-(aminomethyl)-N-(4-ethylcyclohexyl)-N-methylpyridin-2-amine
CID 54947942
4-N-[(2-chloro-3-pyridinyl)methyl]-4-N-methylcyclohexane-1,4-diamine
CID 79121431
3-[[cyclohexyl(2-hydroxyethyl)amino]methyl]pyridine-2-carbothioamide
CID 62893452
2-[(4-ethylcyclohexyl)-methylamino]pyrimidine-4-carbothioamide
CID 107546846
3-[[methyl(oxan-4-yl)amino]methyl]pyridine-2-carboxylic acid
CID 63069334
3-[[methyl-(4-methylcyclohexyl)amino]methyl]pyridin-2-amine
CID 62465216
3-[(N,3,5-trimethylanilino)methyl]pyridine-2-carbothioamide
CID 62893957
3-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide
CID 55128126
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbothioamide
CID 62894793
3-[(2-ethylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 62894282
3-[[bis(2-methoxyethyl)amino]methyl]pyridine-2-carbothioamide
CID 55128366

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-ethylcyclohexyl)-methylamino]methyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[[(4-ethylcyclohexyl)-methylamino]methyl]pyridine-2-carbothioamide (CID 62894960) is 3-[[(4-ethylcyclohexyl)-methylamino]methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[[(4-ethylcyclohexyl)-methylamino]methyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[[(4-ethylcyclohexyl)-methylamino]methyl]pyridine-2-carbothioamide is CCC1CCC(N(C)Cc2cccnc2C(N)=S)CC1.
What is the InChIKey of 3-[[(4-ethylcyclohexyl)-methylamino]methyl]pyridine-2-carbothioamide?
The InChIKey is MIKDPPOQZYKXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-3-12-6-8-14(9-7-12)19(2)11-13-5-4-10-18-15(13)16(17)20/h4-5,10,12,14H,3,6-9,11H2,1-2H3,(H2,17,20).
What are the key properties of 3-[[(4-ethylcyclohexyl)-methylamino]methyl]pyridine-2-carbothioamide?
3-[[(4-ethylcyclohexyl)-methylamino]methyl]pyridine-2-carbothioamide has a molecular weight of 291.46 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-ethylcyclohexyl)-methylamino]methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 62894960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).