3-[2-(cyclohexen-1-yl)ethyl]-1-methyl-1-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]urea

C19H28N2O2S — CID 97020808

IUPAC3-[2-(cyclohexen-1-yl)ethyl]-1-methyl-1-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]urea
SMILESC[C@H](c1ccc([S@](C)=O)cc1)N(C)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C19H28N2O2S/c1-15(17-9-11-18(12-10-17)24(3)23)21(2)19(22)20-14-13-16-7-5-4-6-8-16/h7,9-12,15H,4-6,8,13-14H2,1-3H3,(H,20,22)/t15-,24+/m1/s1
InChIKeyPEHSZQSXMONZJG-MYYSRTQBSA-N
MW348.51 g/mol
LogP4.02
Rot. Bonds6

About 3-[2-(cyclohexen-1-yl)ethyl]-1-methyl-1-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]urea

3-[2-(cyclohexen-1-yl)ethyl]-1-methyl-1-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]urea (PubChem CID 97020808) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-1-methyl-1-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]urea.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl]-1-methyl-1-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]urea
PubChem CID97020808
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl]-1-methyl-1-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]urea
SMILESC[C@H](c1ccc([S@](C)=O)cc1)N(C)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C19H28N2O2S/c1-15(17-9-11-18(12-10-17)24(3)23)21(2)19(22)20-14-13-16-7-5-4-6-8-16/h7,9-12,15H,4-6,8,13-14H2,1-3H3,(H,20,22)/t15-,24+/m1/s1
InChIKeyPEHSZQSXMONZJG-MYYSRTQBSA-N
XLogP4.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-(cyclohexen-1-yl)ethyl]-1-methyl-1-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-1-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-[(E)-pent-3-enyl]urea
CID 96834659
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methylbutyl)urea
CID 110299684
N-[2-(cyclohexen-1-yl)ethyl]-2-phenylpropanamide
CID 71304909
2-chloro-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 3498774
(2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 22690442
N-[2-(cyclohexen-1-yl)ethyl]-2-ethylbutanamide
CID 5121995
(E)-N-[2-(cyclohexen-1-yl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1221490
2-(cyclohexen-1-yl)-N-[1-(4-hydroxyphenyl)ethyl]-N-methylacetamide
CID 63564606
1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]urea
CID 41096953
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methylbutylamino)acetamide
CID 108993945
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenoxy)propanamide
CID 925253
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671540

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-1-methyl-1-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]urea?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-1-methyl-1-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]urea (CID 97020808) is 3-[2-(cyclohexen-1-yl)ethyl]-1-methyl-1-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]urea.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl]-1-methyl-1-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]urea?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl]-1-methyl-1-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]urea is C[C@H](c1ccc([S@](C)=O)cc1)N(C)C(=O)NCCC1=CCCCC1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-1-methyl-1-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]urea?
The InChIKey is PEHSZQSXMONZJG-MYYSRTQBSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-15(17-9-11-18(12-10-17)24(3)23)21(2)19(22)20-14-13-16-7-5-4-6-8-16/h7,9-12,15H,4-6,8,13-14H2,1-3H3,(H,20,22)/t15-,24+/m1/s1.
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl]-1-methyl-1-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]urea?
3-[2-(cyclohexen-1-yl)ethyl]-1-methyl-1-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]urea has a molecular weight of 348.51 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl]-1-methyl-1-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]urea is sourced from PubChem (CID 97020808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).