1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1-hydroxycycloheptyl)methyl]urea

C17H32N2O3S — CID 124741639

IUPAC1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1-hydroxycycloheptyl)methyl]urea
SMILESCC[S@](=O)[C@H]1CCCC[C@H]1NC(=O)NCC1(O)CCCCCC1
InChIInChI=1S/C17H32N2O3S/c1-2-23(22)15-10-6-5-9-14(15)19-16(20)18-13-17(21)11-7-3-4-8-12-17/h14-15,21H,2-13H2,1H3,(H2,18,19,20)/t14-,15+,23+/m1/s1
InChIKeyWSKHNKBXLREWCP-USGALAMMSA-N
MW344.52 g/mol
LogP2.45
Rot. Bonds5

About 1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1-hydroxycycloheptyl)methyl]urea

1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1-hydroxycycloheptyl)methyl]urea (PubChem CID 124741639) has the molecular formula C17H32N2O3S and a molecular weight of 344.52 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1-hydroxycycloheptyl)methyl]urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1-hydroxycycloheptyl)methyl]urea
PubChem CID124741639
Molecular FormulaC17H32N2O3S
Molecular Weight344.52 g/mol
Exact Mass344.21
IUPAC Name1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1-hydroxycycloheptyl)methyl]urea
SMILESCC[S@](=O)[C@H]1CCCC[C@H]1NC(=O)NCC1(O)CCCCCC1
InChIInChI=1S/C17H32N2O3S/c1-2-23(22)15-10-6-5-9-14(15)19-16(20)18-13-17(21)11-7-3-4-8-12-17/h14-15,21H,2-13H2,1H3,(H2,18,19,20)/t14-,15+,23+/m1/s1
InChIKeyWSKHNKBXLREWCP-USGALAMMSA-N
XLogP2.45
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1-hydroxycycloheptyl)methyl]urea?
The IUPAC name of 1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1-hydroxycycloheptyl)methyl]urea (CID 124741639) is 1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1-hydroxycycloheptyl)methyl]urea.
What is the SMILES notation for 1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1-hydroxycycloheptyl)methyl]urea?
The canonical SMILES for 1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1-hydroxycycloheptyl)methyl]urea is CC[S@](=O)[C@H]1CCCC[C@H]1NC(=O)NCC1(O)CCCCCC1.
What is the InChIKey of 1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1-hydroxycycloheptyl)methyl]urea?
The InChIKey is WSKHNKBXLREWCP-USGALAMMSA-N. The full InChI is InChI=1S/C17H32N2O3S/c1-2-23(22)15-10-6-5-9-14(15)19-16(20)18-13-17(21)11-7-3-4-8-12-17/h14-15,21H,2-13H2,1H3,(H2,18,19,20)/t14-,15+,23+/m1/s1.
What are the key properties of 1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1-hydroxycycloheptyl)methyl]urea?
1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1-hydroxycycloheptyl)methyl]urea has a molecular weight of 344.52 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1-hydroxycycloheptyl)methyl]urea is sourced from PubChem (CID 124741639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).