1-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)urea

C17H22N2O3S — CID 111486770

IUPAC1-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)urea
SMILESCc1ccc(NC(=O)NCC(O)c2cccc(OC(C)C)c2)s1
InChIInChI=1S/C17H22N2O3S/c1-11(2)22-14-6-4-5-13(9-14)15(20)10-18-17(21)19-16-8-7-12(3)23-16/h4-9,11,15,20H,10H2,1-3H3,(H2,18,19,21)
InChIKeyVPNKMWYCKAEOIF-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.70
Rot. Bonds6

About 1-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)urea

1-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)urea (PubChem CID 111486770) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)urea.

Molecular Properties

Compound Name1-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)urea
PubChem CID111486770
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name1-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)urea
SMILESCc1ccc(NC(=O)NCC(O)c2cccc(OC(C)C)c2)s1
InChIInChI=1S/C17H22N2O3S/c1-11(2)22-14-6-4-5-13(9-14)15(20)10-18-17(21)19-16-8-7-12(3)23-16/h4-9,11,15,20H,10H2,1-3H3,(H2,18,19,21)
InChIKeyVPNKMWYCKAEOIF-UHFFFAOYSA-N
XLogP3.70
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[(3-methylthiophen-2-yl)methyl]urea
CID 111423659
1-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]cyclopropane-1-carboxamide;hydrochloride
CID 119792524
N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-methylthiophene-2-carboxamide
CID 111423771
N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 111423701
1-(2,6-dimethylphenyl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]urea
CID 111116787
N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2,4-dimethylbenzamide
CID 111423693
N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]cyclopent-3-ene-1-carboxamide
CID 111450793
1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(4-methylphenyl)urea
CID 111115027
N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-methylfuran-3-carboxamide
CID 111423746
2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-methylpentanamide
CID 119792571
4-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122023484
4-(aminomethyl)-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]benzamide
CID 119328600

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)urea?
The IUPAC name of 1-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)urea (CID 111486770) is 1-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)urea.
What is the SMILES notation for 1-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)urea?
The canonical SMILES for 1-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)urea is Cc1ccc(NC(=O)NCC(O)c2cccc(OC(C)C)c2)s1.
What is the InChIKey of 1-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)urea?
The InChIKey is VPNKMWYCKAEOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-11(2)22-14-6-4-5-13(9-14)15(20)10-18-17(21)19-16-8-7-12(3)23-16/h4-9,11,15,20H,10H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)urea?
1-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)urea has a molecular weight of 334.44 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(5-methylthiophen-2-yl)urea is sourced from PubChem (CID 111486770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).