1-[1-(3,5-dimethylphenyl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea

C17H22N2O2S — CID 111441038

IUPAC1-[1-(3,5-dimethylphenyl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
SMILESCc1cc(C)cc(C(C)NC(=O)NCC(O)c2ccsc2)c1
InChIInChI=1S/C17H22N2O2S/c1-11-6-12(2)8-15(7-11)13(3)19-17(21)18-9-16(20)14-4-5-22-10-14/h4-8,10,13,16,20H,9H2,1-3H3,(H2,18,19,21)
InChIKeyITOSFCOQQXFKPW-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.46
Rot. Bonds5

About 1-[1-(3,5-dimethylphenyl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea

1-[1-(3,5-dimethylphenyl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea (PubChem CID 111441038) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-[1-(3,5-dimethylphenyl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea.

Molecular Properties

Compound Name1-[1-(3,5-dimethylphenyl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
PubChem CID111441038
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name1-[1-(3,5-dimethylphenyl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
SMILESCc1cc(C)cc(C(C)NC(=O)NCC(O)c2ccsc2)c1
InChIInChI=1S/C17H22N2O2S/c1-11-6-12(2)8-15(7-11)13(3)19-17(21)18-9-16(20)14-4-5-22-10-14/h4-8,10,13,16,20H,9H2,1-3H3,(H2,18,19,21)
InChIKeyITOSFCOQQXFKPW-UHFFFAOYSA-N
XLogP3.46
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 111440861
N-(2-hydroxy-2-thiophen-3-ylethyl)-N'-(2,4,6-trimethylphenyl)oxamide
CID 90496666
1-[1-(3,5-dimethylphenyl)ethyl]-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]urea
CID 111115244
3-hydroxy-N-(2-hydroxy-2-thiophen-3-ylethyl)-5-methylbenzamide
CID 111578613
propan-2-yl N-(2-hydroxy-2-thiophen-3-ylethyl)carbamate
CID 106434937
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-propylurea
CID 103686059
1-(2-ethylbutyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 111441023
1-thiophen-3-yl-2-[1-(2,4,6-trimethylphenyl)ethylamino]ethanol
CID 103785265
1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 124855445
N-(2-hydroxy-2-thiophen-3-ylethyl)-2-(methylamino)propanamide
CID 106435392
N'-(2-hydroxy-2-thiophen-3-ylethyl)-N-propyloxamide
CID 90496631
N-(2-hydroxy-2-thiophen-3-ylethyl)-3,4-dimethylbenzamide
CID 90496462

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethylphenyl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea?
The IUPAC name of 1-[1-(3,5-dimethylphenyl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea (CID 111441038) is 1-[1-(3,5-dimethylphenyl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea.
What is the SMILES notation for 1-[1-(3,5-dimethylphenyl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea?
The canonical SMILES for 1-[1-(3,5-dimethylphenyl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea is Cc1cc(C)cc(C(C)NC(=O)NCC(O)c2ccsc2)c1.
What is the InChIKey of 1-[1-(3,5-dimethylphenyl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea?
The InChIKey is ITOSFCOQQXFKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-11-6-12(2)8-15(7-11)13(3)19-17(21)18-9-16(20)14-4-5-22-10-14/h4-8,10,13,16,20H,9H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-[1-(3,5-dimethylphenyl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea?
1-[1-(3,5-dimethylphenyl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea has a molecular weight of 318.44 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethylphenyl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea is sourced from PubChem (CID 111441038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).