1-cyclohexyl-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea

C13H26N2O2S — CID 95984541

IUPAC1-cyclohexyl-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea
SMILESCSCC[C@](C)(O)CNC(=O)NC1CCCCC1
InChIInChI=1S/C13H26N2O2S/c1-13(17,8-9-18-2)10-14-12(16)15-11-6-4-3-5-7-11/h11,17H,3-10H2,1-2H3,(H2,14,15,16)/t13-/m0/s1
InChIKeyKZHPVSIZGJFSFQ-ZDUSSCGKSA-N
MW274.43 g/mol
LogP2.12
Rot. Bonds6

About 1-cyclohexyl-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea

1-cyclohexyl-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea (PubChem CID 95984541) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea
PubChem CID95984541
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name1-cyclohexyl-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea
SMILESCSCC[C@](C)(O)CNC(=O)NC1CCCCC1
InChIInChI=1S/C13H26N2O2S/c1-13(17,8-9-18-2)10-14-12(16)15-11-6-4-3-5-7-11/h11,17H,3-10H2,1-2H3,(H2,14,15,16)/t13-/m0/s1
InChIKeyKZHPVSIZGJFSFQ-ZDUSSCGKSA-N
XLogP2.12
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea?
The IUPAC name of 1-cyclohexyl-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea (CID 95984541) is 1-cyclohexyl-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea is CSCC[C@](C)(O)CNC(=O)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea?
The InChIKey is KZHPVSIZGJFSFQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-13(17,8-9-18-2)10-14-12(16)15-11-6-4-3-5-7-11/h11,17H,3-10H2,1-2H3,(H2,14,15,16)/t13-/m0/s1.
What are the key properties of 1-cyclohexyl-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea?
1-cyclohexyl-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea has a molecular weight of 274.43 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea is sourced from PubChem (CID 95984541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).