1-(3-hydroxy-3-thiophen-2-ylpropyl)-3-[(4-methoxyphenyl)methyl]urea

C16H20N2O3S — CID 90524306

IUPAC1-(3-hydroxy-3-thiophen-2-ylpropyl)-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)NCCC(O)c2cccs2)cc1
InChIInChI=1S/C16H20N2O3S/c1-21-13-6-4-12(5-7-13)11-18-16(20)17-9-8-14(19)15-3-2-10-22-15/h2-7,10,14,19H,8-9,11H2,1H3,(H2,17,18,20)
InChIKeyDNWHHKKLPXWRSV-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.68
Rot. Bonds7

About 1-(3-hydroxy-3-thiophen-2-ylpropyl)-3-[(4-methoxyphenyl)methyl]urea

1-(3-hydroxy-3-thiophen-2-ylpropyl)-3-[(4-methoxyphenyl)methyl]urea (PubChem CID 90524306) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 1-(3-hydroxy-3-thiophen-2-ylpropyl)-3-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(3-hydroxy-3-thiophen-2-ylpropyl)-3-[(4-methoxyphenyl)methyl]urea
PubChem CID90524306
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name1-(3-hydroxy-3-thiophen-2-ylpropyl)-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)NCCC(O)c2cccs2)cc1
InChIInChI=1S/C16H20N2O3S/c1-21-13-6-4-12(5-7-13)11-18-16(20)17-9-8-14(19)15-3-2-10-22-15/h2-7,10,14,19H,8-9,11H2,1H3,(H2,17,18,20)
InChIKeyDNWHHKKLPXWRSV-UHFFFAOYSA-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 ≤ 500320.41
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-propylurea
CID 41355184
N-(3-hydroxy-3-thiophen-2-ylpropyl)-4-methoxybenzenesulfonamide
CID 90524151
N-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-(4-methoxyphenyl)propanamide
CID 95967214
N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-methylpropanamide
CID 90523992
1-[(4-chlorophenyl)methyl]-3-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]urea
CID 95983552
methyl 5-[(4-methoxyphenyl)methylcarbamoylamino]pentanoate
CID 60591566
1-[2-(dimethylamino)ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 108868221
1-[(4-methoxyphenyl)methyl]-3-[(1S)-1-thiophen-2-ylethyl]thiourea
CID 8725605
(2R)-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 8769242
2-(4-fluorophenyl)-N-(3-hydroxy-3-thiophen-2-ylpropyl)acetamide
CID 71787802
2-ethoxy-N-(3-hydroxy-3-thiophen-2-ylpropyl)acetamide
CID 90523997
1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 122244568

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-thiophen-2-ylpropyl)-3-[(4-methoxyphenyl)methyl]urea?
The IUPAC name of 1-(3-hydroxy-3-thiophen-2-ylpropyl)-3-[(4-methoxyphenyl)methyl]urea (CID 90524306) is 1-(3-hydroxy-3-thiophen-2-ylpropyl)-3-[(4-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-(3-hydroxy-3-thiophen-2-ylpropyl)-3-[(4-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-(3-hydroxy-3-thiophen-2-ylpropyl)-3-[(4-methoxyphenyl)methyl]urea is COc1ccc(CNC(=O)NCCC(O)c2cccs2)cc1.
What is the InChIKey of 1-(3-hydroxy-3-thiophen-2-ylpropyl)-3-[(4-methoxyphenyl)methyl]urea?
The InChIKey is DNWHHKKLPXWRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-21-13-6-4-12(5-7-13)11-18-16(20)17-9-8-14(19)15-3-2-10-22-15/h2-7,10,14,19H,8-9,11H2,1H3,(H2,17,18,20).
What are the key properties of 1-(3-hydroxy-3-thiophen-2-ylpropyl)-3-[(4-methoxyphenyl)methyl]urea?
1-(3-hydroxy-3-thiophen-2-ylpropyl)-3-[(4-methoxyphenyl)methyl]urea has a molecular weight of 320.41 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-(3-hydroxy-3-thiophen-2-ylpropyl)-3-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 90524306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).