1,1-diethyl-3-[(1-methylsulfanylcyclohexyl)methyl]urea

C13H26N2OS — CID 114115882

IUPAC1,1-diethyl-3-[(1-methylsulfanylcyclohexyl)methyl]urea
SMILESCCN(CC)C(=O)NCC1(SC)CCCCC1
InChIInChI=1S/C13H26N2OS/c1-4-15(5-2)12(16)14-11-13(17-3)9-7-6-8-10-13/h4-11H2,1-3H3,(H,14,16)
InChIKeyMSBJWIFNMIXYRD-UHFFFAOYSA-N
MW258.43 g/mol
LogP3.10
Rot. Bonds5

About 1,1-diethyl-3-[(1-methylsulfanylcyclohexyl)methyl]urea

1,1-diethyl-3-[(1-methylsulfanylcyclohexyl)methyl]urea (PubChem CID 114115882) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is 1,1-diethyl-3-[(1-methylsulfanylcyclohexyl)methyl]urea.

Molecular Properties

Compound Name1,1-diethyl-3-[(1-methylsulfanylcyclohexyl)methyl]urea
PubChem CID114115882
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name1,1-diethyl-3-[(1-methylsulfanylcyclohexyl)methyl]urea
SMILESCCN(CC)C(=O)NCC1(SC)CCCCC1
InChIInChI=1S/C13H26N2OS/c1-4-15(5-2)12(16)14-11-13(17-3)9-7-6-8-10-13/h4-11H2,1-3H3,(H,14,16)
InChIKeyMSBJWIFNMIXYRD-UHFFFAOYSA-N
XLogP3.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1-Methylsulfanylcyclohexyl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 105815241
1-ethyl-3-[(1R,3R)-3-(2-methylsulfanylpropyl)cyclohexyl]urea
CID 167076650
1,1-Dimethyl-3-[4-(2-methylsulfanylpropyl)cyclohexyl]urea
CID 167076660
1-Methyl-3-[4-(1-methylsulfanylethyl)cyclohexyl]urea
CID 167076685
4-[(dimethylamino)methyl]-N-methyl-4-methylsulfanylpiperidine-1-carboxamide;ethane
CID 168983488
1,1-dimethyl-3-[4-[(1R)-1-methylsulfanylethyl]cyclohexyl]urea
CID 174009058
N-prop-2-ynyl-1-thia-4-azaspiro[5.5]undecane-4-carboxamide
CID 71976016
1-[4-[(Dimethylamino)methyl]cyclohexyl]-3-(3-methylsulfanylpropyl)urea
CID 75361905
2,3-dimethyl-N-(1-methylsulfanylpropan-2-yl)piperidine-1-carboxamide
CID 75494391
N-[(3-methylcyclohexyl)methyl]-1,4-thiazepane-4-carboxamide
CID 86838246
N-(2-ethylhexyl)-1,4-thiazepane-4-carboxamide
CID 86998886
N-(2-cyclohexylethyl)-1,4-thiazepane-4-carboxamide
CID 87007330

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[(1-methylsulfanylcyclohexyl)methyl]urea?
The IUPAC name of 1,1-diethyl-3-[(1-methylsulfanylcyclohexyl)methyl]urea (CID 114115882) is 1,1-diethyl-3-[(1-methylsulfanylcyclohexyl)methyl]urea.
What is the SMILES notation for 1,1-diethyl-3-[(1-methylsulfanylcyclohexyl)methyl]urea?
The canonical SMILES for 1,1-diethyl-3-[(1-methylsulfanylcyclohexyl)methyl]urea is CCN(CC)C(=O)NCC1(SC)CCCCC1.
What is the InChIKey of 1,1-diethyl-3-[(1-methylsulfanylcyclohexyl)methyl]urea?
The InChIKey is MSBJWIFNMIXYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-4-15(5-2)12(16)14-11-13(17-3)9-7-6-8-10-13/h4-11H2,1-3H3,(H,14,16).
What are the key properties of 1,1-diethyl-3-[(1-methylsulfanylcyclohexyl)methyl]urea?
1,1-diethyl-3-[(1-methylsulfanylcyclohexyl)methyl]urea has a molecular weight of 258.43 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[(1-methylsulfanylcyclohexyl)methyl]urea is sourced from PubChem (CID 114115882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).