1-[(1R,6R)-6-methylcyclohex-3-en-1-yl]-3-[[4-(methylsulfinylmethyl)phenyl]methyl]urea

C17H24N2O2S — CID 138019011

IUPAC1-[(1R,6R)-6-methylcyclohex-3-en-1-yl]-3-[[4-(methylsulfinylmethyl)phenyl]methyl]urea
SMILESC[C@@H]1CC=CC[C@H]1NC(=O)NCc1ccc(CS(C)=O)cc1
InChIInChI=1S/C17H24N2O2S/c1-13-5-3-4-6-16(13)19-17(20)18-11-14-7-9-15(10-8-14)12-22(2)21/h3-4,7-10,13,16H,5-6,11-12H2,1-2H3,(H2,18,19,20)/t13-,16-,22?/m1/s1
InChIKeyUTACSSXTXHNGER-SGXRXPFVSA-N
MW320.46 g/mol
LogP2.72
Rot. Bonds5

About 1-[(1R,6R)-6-methylcyclohex-3-en-1-yl]-3-[[4-(methylsulfinylmethyl)phenyl]methyl]urea

1-[(1R,6R)-6-methylcyclohex-3-en-1-yl]-3-[[4-(methylsulfinylmethyl)phenyl]methyl]urea (PubChem CID 138019011) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 1-[(1R,6R)-6-methylcyclohex-3-en-1-yl]-3-[[4-(methylsulfinylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(1R,6R)-6-methylcyclohex-3-en-1-yl]-3-[[4-(methylsulfinylmethyl)phenyl]methyl]urea
PubChem CID138019011
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name1-[(1R,6R)-6-methylcyclohex-3-en-1-yl]-3-[[4-(methylsulfinylmethyl)phenyl]methyl]urea
SMILESC[C@@H]1CC=CC[C@H]1NC(=O)NCc1ccc(CS(C)=O)cc1
InChIInChI=1S/C17H24N2O2S/c1-13-5-3-4-6-16(13)19-17(20)18-11-14-7-9-15(10-8-14)12-22(2)21/h3-4,7-10,13,16H,5-6,11-12H2,1-2H3,(H2,18,19,20)/t13-,16-,22?/m1/s1
InChIKeyUTACSSXTXHNGER-SGXRXPFVSA-N
XLogP2.72
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,6R)-6-methylcyclohex-3-en-1-yl]-3-[[4-(methylsulfinylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-[(1R,6R)-6-methylcyclohex-3-en-1-yl]-3-[[4-(methylsulfinylmethyl)phenyl]methyl]urea (CID 138019011) is 1-[(1R,6R)-6-methylcyclohex-3-en-1-yl]-3-[[4-(methylsulfinylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(1R,6R)-6-methylcyclohex-3-en-1-yl]-3-[[4-(methylsulfinylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[(1R,6R)-6-methylcyclohex-3-en-1-yl]-3-[[4-(methylsulfinylmethyl)phenyl]methyl]urea is C[C@@H]1CC=CC[C@H]1NC(=O)NCc1ccc(CS(C)=O)cc1.
What is the InChIKey of 1-[(1R,6R)-6-methylcyclohex-3-en-1-yl]-3-[[4-(methylsulfinylmethyl)phenyl]methyl]urea?
The InChIKey is UTACSSXTXHNGER-SGXRXPFVSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-13-5-3-4-6-16(13)19-17(20)18-11-14-7-9-15(10-8-14)12-22(2)21/h3-4,7-10,13,16H,5-6,11-12H2,1-2H3,(H2,18,19,20)/t13-,16-,22?/m1/s1.
What are the key properties of 1-[(1R,6R)-6-methylcyclohex-3-en-1-yl]-3-[[4-(methylsulfinylmethyl)phenyl]methyl]urea?
1-[(1R,6R)-6-methylcyclohex-3-en-1-yl]-3-[[4-(methylsulfinylmethyl)phenyl]methyl]urea has a molecular weight of 320.46 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,6R)-6-methylcyclohex-3-en-1-yl]-3-[[4-(methylsulfinylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 138019011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).