1-[(3S,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(1S,2R)-2-methylsulfanylcyclohexyl]urea

C16H31N3OS — CID 99848646

IUPAC1-[(3S,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(1S,2R)-2-methylsulfanylcyclohexyl]urea
SMILESCS[C@@H]1CCCC[C@@H]1NC(=O)N(C)[C@@H]1CCN(C)C[C@@H]1C
InChIInChI=1S/C16H31N3OS/c1-12-11-18(2)10-9-14(12)19(3)16(20)17-13-7-5-6-8-15(13)21-4/h12-15H,5-11H2,1-4H3,(H,17,20)/t12-,13-,14+,15+/m0/s1
InChIKeySDJWHVCKGXCUJY-BYNSBNAKSA-N
MW313.51 g/mol
LogP2.64
Rot. Bonds3

About 1-[(3S,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(1S,2R)-2-methylsulfanylcyclohexyl]urea

1-[(3S,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(1S,2R)-2-methylsulfanylcyclohexyl]urea (PubChem CID 99848646) has the molecular formula C16H31N3OS and a molecular weight of 313.51 g/mol. Its IUPAC name is 1-[(3S,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(1S,2R)-2-methylsulfanylcyclohexyl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(1S,2R)-2-methylsulfanylcyclohexyl]urea
PubChem CID99848646
Molecular FormulaC16H31N3OS
Molecular Weight313.51 g/mol
Exact Mass313.22
IUPAC Name1-[(3S,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(1S,2R)-2-methylsulfanylcyclohexyl]urea
SMILESCS[C@@H]1CCCC[C@@H]1NC(=O)N(C)[C@@H]1CCN(C)C[C@@H]1C
InChIInChI=1S/C16H31N3OS/c1-12-11-18(2)10-9-14(12)19(3)16(20)17-13-7-5-6-8-15(13)21-4/h12-15H,5-11H2,1-4H3,(H,17,20)/t12-,13-,14+,15+/m0/s1
InChIKeySDJWHVCKGXCUJY-BYNSBNAKSA-N
XLogP2.64
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(1S,2R)-2-methylsulfanylcyclohexyl]urea with MolForge

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Related Compounds

1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-[(1S,2R)-2-methoxycycloheptyl]-1-methylurea
CID 124865017
4-[(1,3-dimethylpiperidin-4-yl)carbamoyl-methylamino]oxolane-3-carboxylic acid
CID 114505225
3-[methyl-[[(1S,2S)-2-methylsulfanylcyclohexyl]carbamoyl]amino]propanoic acid
CID 122015188
1-(2-hydroxy-2-methylpropyl)-1-methyl-3-(2-methylsulfanylcyclohexyl)urea
CID 75379203
1-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(2R)-4-[(2R)-oxolan-2-yl]butan-2-yl]urea
CID 124855981
N-(1,3-dimethylpiperidin-4-yl)-2-(1-hydroxycyclohexyl)-N-methylacetamide
CID 111540189
1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-3-(2-methoxyphenyl)-1-methylurea
CID 95784313
1-(1,3-dimethylpiperidin-4-yl)-3-(2-methoxyphenyl)-1-methylurea
CID 86768670
9-amino-N-(1,3-dimethylpiperidin-4-yl)-N-methylbicyclo[3.3.1]nonane-3-carboxamide
CID 120990710
2-[(1,3-dimethylpiperidin-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 114505291
4-[[[(1,3-dimethylpiperidin-4-yl)-methylcarbamoyl]amino]methyl]-N,N-diethylbenzamide
CID 136513710
3-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-1-methylurea
CID 129424697

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(1S,2R)-2-methylsulfanylcyclohexyl]urea?
The IUPAC name of 1-[(3S,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(1S,2R)-2-methylsulfanylcyclohexyl]urea (CID 99848646) is 1-[(3S,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(1S,2R)-2-methylsulfanylcyclohexyl]urea.
What is the SMILES notation for 1-[(3S,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(1S,2R)-2-methylsulfanylcyclohexyl]urea?
The canonical SMILES for 1-[(3S,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(1S,2R)-2-methylsulfanylcyclohexyl]urea is CS[C@@H]1CCCC[C@@H]1NC(=O)N(C)[C@@H]1CCN(C)C[C@@H]1C.
What is the InChIKey of 1-[(3S,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(1S,2R)-2-methylsulfanylcyclohexyl]urea?
The InChIKey is SDJWHVCKGXCUJY-BYNSBNAKSA-N. The full InChI is InChI=1S/C16H31N3OS/c1-12-11-18(2)10-9-14(12)19(3)16(20)17-13-7-5-6-8-15(13)21-4/h12-15H,5-11H2,1-4H3,(H,17,20)/t12-,13-,14+,15+/m0/s1.
What are the key properties of 1-[(3S,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(1S,2R)-2-methylsulfanylcyclohexyl]urea?
1-[(3S,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(1S,2R)-2-methylsulfanylcyclohexyl]urea has a molecular weight of 313.51 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[(1S,2R)-2-methylsulfanylcyclohexyl]urea is sourced from PubChem (CID 99848646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).