1-[(2S)-4-hydroxy-1-methoxy-2-methylbutan-2-yl]-3-(3-thiophen-2-ylphenyl)urea

C17H22N2O3S — CID 97019630

IUPAC1-[(2S)-4-hydroxy-1-methoxy-2-methylbutan-2-yl]-3-(3-thiophen-2-ylphenyl)urea
SMILESCOC[C@](C)(CCO)NC(=O)Nc1cccc(-c2cccs2)c1
InChIInChI=1S/C17H22N2O3S/c1-17(8-9-20,12-22-2)19-16(21)18-14-6-3-5-13(11-14)15-7-4-10-23-15/h3-7,10-11,20H,8-9,12H2,1-2H3,(H2,18,19,21)/t17-/m0/s1
InChIKeyGKJFOTYRLZXNCF-KRWDZBQOSA-N
MW334.44 g/mol
LogP3.32
Rot. Bonds7

About 1-[(2S)-4-hydroxy-1-methoxy-2-methylbutan-2-yl]-3-(3-thiophen-2-ylphenyl)urea

1-[(2S)-4-hydroxy-1-methoxy-2-methylbutan-2-yl]-3-(3-thiophen-2-ylphenyl)urea (PubChem CID 97019630) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-[(2S)-4-hydroxy-1-methoxy-2-methylbutan-2-yl]-3-(3-thiophen-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[(2S)-4-hydroxy-1-methoxy-2-methylbutan-2-yl]-3-(3-thiophen-2-ylphenyl)urea
PubChem CID97019630
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name1-[(2S)-4-hydroxy-1-methoxy-2-methylbutan-2-yl]-3-(3-thiophen-2-ylphenyl)urea
SMILESCOC[C@](C)(CCO)NC(=O)Nc1cccc(-c2cccs2)c1
InChIInChI=1S/C17H22N2O3S/c1-17(8-9-20,12-22-2)19-16(21)18-14-6-3-5-13(11-14)15-7-4-10-23-15/h3-7,10-11,20H,8-9,12H2,1-2H3,(H2,18,19,21)/t17-/m0/s1
InChIKeyGKJFOTYRLZXNCF-KRWDZBQOSA-N
XLogP3.32
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-hydroxypentan-3-yl)-3-(3-thiophen-2-ylphenyl)urea
CID 111453355
(2S)-3-hydroxy-2-[(3-thiophen-2-ylphenyl)carbamoylamino]propanoic acid
CID 154797426
N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 110002956
1-(4-fluoro-3-pyrrol-1-ylphenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea
CID 75426016
(3-thiophen-2-ylanilino)methanol
CID 143026650
2-methyl-3-(methylamino)-N-(3-thiophen-2-ylphenyl)propanamide
CID 119708574
N'-(3-thiophen-2-ylphenyl)oxamide
CID 151856111
1-(3-bromo-5-fluorophenyl)-3-[(2R)-4-hydroxy-1-methoxy-2-methylbutan-2-yl]urea
CID 97224068
1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)urea
CID 84586741
1-(1-methoxy-2-methylpropan-2-yl)-3-phenylurea
CID 71878380
(3R)-3-(2-methoxyethoxy)-N-(3-thiophen-2-ylphenyl)pyrrolidine-1-carboxamide
CID 99830067
1-(3-ethoxyphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 75424341

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-hydroxy-1-methoxy-2-methylbutan-2-yl]-3-(3-thiophen-2-ylphenyl)urea?
The IUPAC name of 1-[(2S)-4-hydroxy-1-methoxy-2-methylbutan-2-yl]-3-(3-thiophen-2-ylphenyl)urea (CID 97019630) is 1-[(2S)-4-hydroxy-1-methoxy-2-methylbutan-2-yl]-3-(3-thiophen-2-ylphenyl)urea.
What is the SMILES notation for 1-[(2S)-4-hydroxy-1-methoxy-2-methylbutan-2-yl]-3-(3-thiophen-2-ylphenyl)urea?
The canonical SMILES for 1-[(2S)-4-hydroxy-1-methoxy-2-methylbutan-2-yl]-3-(3-thiophen-2-ylphenyl)urea is COC[C@](C)(CCO)NC(=O)Nc1cccc(-c2cccs2)c1.
What is the InChIKey of 1-[(2S)-4-hydroxy-1-methoxy-2-methylbutan-2-yl]-3-(3-thiophen-2-ylphenyl)urea?
The InChIKey is GKJFOTYRLZXNCF-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-17(8-9-20,12-22-2)19-16(21)18-14-6-3-5-13(11-14)15-7-4-10-23-15/h3-7,10-11,20H,8-9,12H2,1-2H3,(H2,18,19,21)/t17-/m0/s1.
What are the key properties of 1-[(2S)-4-hydroxy-1-methoxy-2-methylbutan-2-yl]-3-(3-thiophen-2-ylphenyl)urea?
1-[(2S)-4-hydroxy-1-methoxy-2-methylbutan-2-yl]-3-(3-thiophen-2-ylphenyl)urea has a molecular weight of 334.44 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-hydroxy-1-methoxy-2-methylbutan-2-yl]-3-(3-thiophen-2-ylphenyl)urea is sourced from PubChem (CID 97019630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).