1-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea

C17H34N2O3S — CID 129432943

IUPAC1-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea
SMILESCC[S@](=O)[C@@H]1CCCC[C@H]1NC(=O)NCC(C)(C)[C@H](O)C(C)C
InChIInChI=1S/C17H34N2O3S/c1-6-23(22)14-10-8-7-9-13(14)19-16(21)18-11-17(4,5)15(20)12(2)3/h12-15,20H,6-11H2,1-5H3,(H2,18,19,21)/t13-,14-,15-,23+/m1/s1
InChIKeyULAHCMOCNLTYAH-RTYDYXAVSA-N
MW346.54 g/mol
LogP2.41
Rot. Bonds7

About 1-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea

1-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea (PubChem CID 129432943) has the molecular formula C17H34N2O3S and a molecular weight of 346.54 g/mol. Its IUPAC name is 1-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea.

Molecular Properties

Compound Name1-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea
PubChem CID129432943
Molecular FormulaC17H34N2O3S
Molecular Weight346.54 g/mol
Exact Mass346.23
IUPAC Name1-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea
SMILESCC[S@](=O)[C@@H]1CCCC[C@H]1NC(=O)NCC(C)(C)[C@H](O)C(C)C
InChIInChI=1S/C17H34N2O3S/c1-6-23(22)14-10-8-7-9-13(14)19-16(21)18-11-17(4,5)15(20)12(2)3/h12-15,20H,6-11H2,1-5H3,(H2,18,19,21)/t13-,14-,15-,23+/m1/s1
InChIKeyULAHCMOCNLTYAH-RTYDYXAVSA-N
XLogP2.41
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea?
The IUPAC name of 1-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea (CID 129432943) is 1-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea.
What is the SMILES notation for 1-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea?
The canonical SMILES for 1-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea is CC[S@](=O)[C@@H]1CCCC[C@H]1NC(=O)NCC(C)(C)[C@H](O)C(C)C.
What is the InChIKey of 1-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea?
The InChIKey is ULAHCMOCNLTYAH-RTYDYXAVSA-N. The full InChI is InChI=1S/C17H34N2O3S/c1-6-23(22)14-10-8-7-9-13(14)19-16(21)18-11-17(4,5)15(20)12(2)3/h12-15,20H,6-11H2,1-5H3,(H2,18,19,21)/t13-,14-,15-,23+/m1/s1.
What are the key properties of 1-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea?
1-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea has a molecular weight of 346.54 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea is sourced from PubChem (CID 129432943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).