3-[methyl-(2-methylcyclohexyl)amino]-3-phenylpropanethioamide

C17H26N2S — CID 62780450

IUPAC3-[methyl-(2-methylcyclohexyl)amino]-3-phenylpropanethioamide
SMILESCC1CCCCC1N(C)C(CC(N)=S)c1ccccc1
InChIInChI=1S/C17H26N2S/c1-13-8-6-7-11-15(13)19(2)16(12-17(18)20)14-9-4-3-5-10-14/h3-5,9-10,13,15-16H,6-8,11-12H2,1-2H3,(H2,18,20)
InChIKeyYELLDZVLBGLHLZ-UHFFFAOYSA-N
MW290.48 g/mol
LogP3.91
Rot. Bonds5

About 3-[methyl-(2-methylcyclohexyl)amino]-3-phenylpropanethioamide

3-[methyl-(2-methylcyclohexyl)amino]-3-phenylpropanethioamide (PubChem CID 62780450) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is 3-[methyl-(2-methylcyclohexyl)amino]-3-phenylpropanethioamide.

Molecular Properties

Compound Name3-[methyl-(2-methylcyclohexyl)amino]-3-phenylpropanethioamide
PubChem CID62780450
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC Name3-[methyl-(2-methylcyclohexyl)amino]-3-phenylpropanethioamide
SMILESCC1CCCCC1N(C)C(CC(N)=S)c1ccccc1
InChIInChI=1S/C17H26N2S/c1-13-8-6-7-11-15(13)19(2)16(12-17(18)20)14-9-4-3-5-10-14/h3-5,9-10,13,15-16H,6-8,11-12H2,1-2H3,(H2,18,20)
InChIKeyYELLDZVLBGLHLZ-UHFFFAOYSA-N
XLogP3.91
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[cyclopentyl(methyl)amino]-3-phenylpropanethioamide
CID 62779621
3-amino-N-methyl-N-(2-methylcyclohexyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62879130
N-methyl-N-(2-methylcyclohexyl)-1-(4-methylphenyl)ethane-1,2-diamine
CID 55005212
3-[cyclopentyl(2-hydroxyethyl)amino]-3-phenylpropanethioamide
CID 62780290
3-[cyclohexyl(methyl)amino]-N'-hydroxy-3-phenylpropanimidamide
CID 76949207
(2S)-2-amino-N-methyl-N-(2-methylcyclohexyl)-2-phenylacetamide
CID 104897433
3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-3-phenylpropanethioamide
CID 63275740
3-amino-N-methyl-N-(2-methylcyclohexyl)-2-phenylpropanamide
CID 62877491
1-(2,6-dichlorophenyl)-N-methyl-N-(2-methylcyclohexyl)ethane-1,2-diamine
CID 63464689
N-methyl-N-(2-methylcyclohexyl)-1-thiophen-2-ylethane-1,2-diamine
CID 55004874
3-[methyl(2-methylbutyl)amino]-3-phenylpropanethioamide
CID 62779626
3-[methyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanethioamide
CID 62780096

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(2-methylcyclohexyl)amino]-3-phenylpropanethioamide?
The IUPAC name of 3-[methyl-(2-methylcyclohexyl)amino]-3-phenylpropanethioamide (CID 62780450) is 3-[methyl-(2-methylcyclohexyl)amino]-3-phenylpropanethioamide.
What is the SMILES notation for 3-[methyl-(2-methylcyclohexyl)amino]-3-phenylpropanethioamide?
The canonical SMILES for 3-[methyl-(2-methylcyclohexyl)amino]-3-phenylpropanethioamide is CC1CCCCC1N(C)C(CC(N)=S)c1ccccc1.
What is the InChIKey of 3-[methyl-(2-methylcyclohexyl)amino]-3-phenylpropanethioamide?
The InChIKey is YELLDZVLBGLHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S/c1-13-8-6-7-11-15(13)19(2)16(12-17(18)20)14-9-4-3-5-10-14/h3-5,9-10,13,15-16H,6-8,11-12H2,1-2H3,(H2,18,20).
What are the key properties of 3-[methyl-(2-methylcyclohexyl)amino]-3-phenylpropanethioamide?
3-[methyl-(2-methylcyclohexyl)amino]-3-phenylpropanethioamide has a molecular weight of 290.48 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(2-methylcyclohexyl)amino]-3-phenylpropanethioamide is sourced from PubChem (CID 62780450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).