1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea

C16H26N2O3S — CID 99846608

IUPAC1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea
SMILESC[C@@H]1CCCC[C@@H]1OCCNC(=O)NC[C@@H](O)c1cccs1
InChIInChI=1S/C16H26N2O3S/c1-12-5-2-3-6-14(12)21-9-8-17-16(20)18-11-13(19)15-7-4-10-22-15/h4,7,10,12-14,19H,2-3,5-6,8-9,11H2,1H3,(H2,17,18,20)/t12-,13-,14+/m1/s1
InChIKeyXUJXBNYWKXQNEE-MCIONIFRSA-N
MW326.46 g/mol
LogP2.68
Rot. Bonds7

About 1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea

1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea (PubChem CID 99846608) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is 1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea.

Molecular Properties

Compound Name1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea
PubChem CID99846608
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea
SMILESC[C@@H]1CCCC[C@@H]1OCCNC(=O)NC[C@@H](O)c1cccs1
InChIInChI=1S/C16H26N2O3S/c1-12-5-2-3-6-14(12)21-9-8-17-16(20)18-11-13(19)15-7-4-10-22-15/h4,7,10,12-14,19H,2-3,5-6,8-9,11H2,1H3,(H2,17,18,20)/t12-,13-,14+/m1/s1
InChIKeyXUJXBNYWKXQNEE-MCIONIFRSA-N
XLogP2.68
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea with MolForge

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Related Compounds

1-[2-(2-methylcyclohexyl)oxyethyl]-3-phenylurea
CID 47034652
2-(2-cyclohexyloxyethylamino)-1-thiophen-2-ylethanol
CID 63827685
1-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 94028897
1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 94028900
1-[2-(2-methylcyclohexyl)oxyethyl]-3-[1-(1,3-thiazol-2-yl)ethyl]urea
CID 56781475
1-(2-fluorophenyl)-3-[2-(2-methylcyclohexyl)oxyethyl]urea
CID 47034705
tert-butyl N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]carbamate
CID 12071428
1-[2-(2-methylcyclohexyl)oxyethyl]-3-(5-methylhexan-2-yl)urea
CID 112828680
2-(2-methoxyphenyl)-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]acetamide
CID 51948594
1-(2-cycloheptyloxyethyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 111441091
3-amino-2-methyl-N-[2-(2-methylcyclohexyl)oxyethyl]-3-phenylpropanamide
CID 119723102
2,2-dimethyl-3-[2-[(1R,2R)-2-methylcyclohexyl]oxyethylcarbamoylamino]propanamide
CID 95573643

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea?
The IUPAC name of 1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea (CID 99846608) is 1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea.
What is the SMILES notation for 1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea?
The canonical SMILES for 1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea is C[C@@H]1CCCC[C@@H]1OCCNC(=O)NC[C@@H](O)c1cccs1.
What is the InChIKey of 1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea?
The InChIKey is XUJXBNYWKXQNEE-MCIONIFRSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-12-5-2-3-6-14(12)21-9-8-17-16(20)18-11-13(19)15-7-4-10-22-15/h4,7,10,12-14,19H,2-3,5-6,8-9,11H2,1H3,(H2,17,18,20)/t12-,13-,14+/m1/s1.
What are the key properties of 1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea?
1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea has a molecular weight of 326.46 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea is sourced from PubChem (CID 99846608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).