3-cyclohexyl-1-methyl-1-(2-methyl-1-methylsulfanylpropyl)urea

C13H26N2OS — CID 13344400

IUPAC3-cyclohexyl-1-methyl-1-(2-methyl-1-methylsulfanylpropyl)urea
SMILESCSC(C(C)C)N(C)C(=O)NC1CCCCC1
InChIInChI=1S/C13H26N2OS/c1-10(2)12(17-4)15(3)13(16)14-11-8-6-5-7-9-11/h10-12H,5-9H2,1-4H3,(H,14,16)
InChIKeyGMIPDAHDTLIMBB-UHFFFAOYSA-N
MW258.43 g/mol
LogP3.31
Rot. Bonds4

About 3-cyclohexyl-1-methyl-1-(2-methyl-1-methylsulfanylpropyl)urea

3-cyclohexyl-1-methyl-1-(2-methyl-1-methylsulfanylpropyl)urea (PubChem CID 13344400) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is 3-cyclohexyl-1-methyl-1-(2-methyl-1-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name3-cyclohexyl-1-methyl-1-(2-methyl-1-methylsulfanylpropyl)urea
PubChem CID13344400
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name3-cyclohexyl-1-methyl-1-(2-methyl-1-methylsulfanylpropyl)urea
SMILESCSC(C(C)C)N(C)C(=O)NC1CCCCC1
InChIInChI=1S/C13H26N2OS/c1-10(2)12(17-4)15(3)13(16)14-11-8-6-5-7-9-11/h10-12H,5-9H2,1-4H3,(H,14,16)
InChIKeyGMIPDAHDTLIMBB-UHFFFAOYSA-N
XLogP3.31
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 115584177
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CID 126996006
1-(1-aminopropan-2-yl)-3-cyclobutyl-1-methylurea
CID 82504241
N-cyclohexyl-2-silylpropanamide
CID 123581134
acetic acid;3-cyclohexyl-1,1-dimethylurea;ethane
CID 142518956
3-cyclohexyl-1-methyl-1-(2-methylbutyl)urea
CID 115585875
1-cyclopentyl-3-[(1R)-1-methylsulfanylethyl]urea
CID 149014671
1-(4-aminocyclohexyl)-3-cyclohexyl-1-methylurea
CID 79121066
(2R)-N-(cyclohexylcarbamoyl)-2-methylsulfanylpropanamide
CID 94157804
3-cyclobutyl-1-hydroxy-1-methylurea
CID 130900785
S-methyl N-cyclohexylcarbamothioate
CID 3710575

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-methyl-1-(2-methyl-1-methylsulfanylpropyl)urea?
The IUPAC name of 3-cyclohexyl-1-methyl-1-(2-methyl-1-methylsulfanylpropyl)urea (CID 13344400) is 3-cyclohexyl-1-methyl-1-(2-methyl-1-methylsulfanylpropyl)urea.
What is the SMILES notation for 3-cyclohexyl-1-methyl-1-(2-methyl-1-methylsulfanylpropyl)urea?
The canonical SMILES for 3-cyclohexyl-1-methyl-1-(2-methyl-1-methylsulfanylpropyl)urea is CSC(C(C)C)N(C)C(=O)NC1CCCCC1.
What is the InChIKey of 3-cyclohexyl-1-methyl-1-(2-methyl-1-methylsulfanylpropyl)urea?
The InChIKey is GMIPDAHDTLIMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-10(2)12(17-4)15(3)13(16)14-11-8-6-5-7-9-11/h10-12H,5-9H2,1-4H3,(H,14,16).
What are the key properties of 3-cyclohexyl-1-methyl-1-(2-methyl-1-methylsulfanylpropyl)urea?
3-cyclohexyl-1-methyl-1-(2-methyl-1-methylsulfanylpropyl)urea has a molecular weight of 258.43 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-methyl-1-(2-methyl-1-methylsulfanylpropyl)urea is sourced from PubChem (CID 13344400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).