3-(4-chlorophenyl)-1-(oxan-4-yl)-1-(2-thiophen-2-ylethyl)urea

C18H21ClN2O2S — CID 90611093

IUPAC3-(4-chlorophenyl)-1-(oxan-4-yl)-1-(2-thiophen-2-ylethyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)N(CCc1cccs1)C1CCOCC1
InChIInChI=1S/C18H21ClN2O2S/c19-14-3-5-15(6-4-14)20-18(22)21(16-8-11-23-12-9-16)10-7-17-2-1-13-24-17/h1-6,13,16H,7-12H2,(H,20,22)
InChIKeyRHLRUXNETHBBTN-UHFFFAOYSA-N
MW364.90 g/mol
LogP4.66
Rot. Bonds5

About 3-(4-chlorophenyl)-1-(oxan-4-yl)-1-(2-thiophen-2-ylethyl)urea

3-(4-chlorophenyl)-1-(oxan-4-yl)-1-(2-thiophen-2-ylethyl)urea (PubChem CID 90611093) has the molecular formula C18H21ClN2O2S and a molecular weight of 364.90 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(oxan-4-yl)-1-(2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(oxan-4-yl)-1-(2-thiophen-2-ylethyl)urea
PubChem CID90611093
Molecular FormulaC18H21ClN2O2S
Molecular Weight364.90 g/mol
Exact Mass364.10
IUPAC Name3-(4-chlorophenyl)-1-(oxan-4-yl)-1-(2-thiophen-2-ylethyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)N(CCc1cccs1)C1CCOCC1
InChIInChI=1S/C18H21ClN2O2S/c19-14-3-5-15(6-4-14)20-18(22)21(16-8-11-23-12-9-16)10-7-17-2-1-13-24-17/h1-6,13,16H,7-12H2,(H,20,22)
InChIKeyRHLRUXNETHBBTN-UHFFFAOYSA-N
XLogP4.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(oxan-4-yl)-3-prop-2-enyl-1-(2-thiophen-2-ylethyl)urea
CID 90611125
N-(oxan-4-yl)-2-thiophen-2-yl-N-(2-thiophen-2-ylethyl)acetamide
CID 90611026
3-(5-chloro-2-methoxyphenyl)-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea
CID 90610830
(1R)-N-(oxan-4-yl)-N-(2-thiophen-2-ylethyl)cyclohex-3-ene-1-carboxamide
CID 99873308
N-(oxan-4-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 90610647
2,5-dichloro-N-cyclopropyl-N-(2-thiophen-2-ylethyl)benzamide
CID 71781417
N-(oxan-4-yl)-4-phenyl-N-(2-thiophen-2-ylethyl)butanamide
CID 90611027
N-(oxan-4-yl)-N-(2-thiophen-2-ylethyl)pyridine-2-carboxamide
CID 90611064
1-(4-chlorophenyl)-3-(2-thiophen-2-ylethyl)urea
CID 6457397
2-ethoxy-N-(oxan-4-yl)-N-(2-thiophen-2-ylethyl)benzamide
CID 90610971
N-(oxan-4-yl)-N-(2-thiophen-2-ylethyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 90611073
1-(1-ethylpiperidin-4-yl)-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)urea
CID 20908177

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(oxan-4-yl)-1-(2-thiophen-2-ylethyl)urea?
The IUPAC name of 3-(4-chlorophenyl)-1-(oxan-4-yl)-1-(2-thiophen-2-ylethyl)urea (CID 90611093) is 3-(4-chlorophenyl)-1-(oxan-4-yl)-1-(2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(oxan-4-yl)-1-(2-thiophen-2-ylethyl)urea?
The canonical SMILES for 3-(4-chlorophenyl)-1-(oxan-4-yl)-1-(2-thiophen-2-ylethyl)urea is O=C(Nc1ccc(Cl)cc1)N(CCc1cccs1)C1CCOCC1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(oxan-4-yl)-1-(2-thiophen-2-ylethyl)urea?
The InChIKey is RHLRUXNETHBBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2S/c19-14-3-5-15(6-4-14)20-18(22)21(16-8-11-23-12-9-16)10-7-17-2-1-13-24-17/h1-6,13,16H,7-12H2,(H,20,22).
What are the key properties of 3-(4-chlorophenyl)-1-(oxan-4-yl)-1-(2-thiophen-2-ylethyl)urea?
3-(4-chlorophenyl)-1-(oxan-4-yl)-1-(2-thiophen-2-ylethyl)urea has a molecular weight of 364.90 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(oxan-4-yl)-1-(2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 90611093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).