1-(4-hydroxy-3-methylbutan-2-yl)-3-[(3-methylthiophen-2-yl)methyl]urea

C12H20N2O2S — CID 111454882

IUPAC1-(4-hydroxy-3-methylbutan-2-yl)-3-[(3-methylthiophen-2-yl)methyl]urea
SMILESCc1ccsc1CNC(=O)NC(C)C(C)CO
InChIInChI=1S/C12H20N2O2S/c1-8-4-5-17-11(8)6-13-12(16)14-10(3)9(2)7-15/h4-5,9-10,15H,6-7H2,1-3H3,(H2,13,14,16)
InChIKeyPGQMRVSMFNRDOB-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.87
Rot. Bonds5

About 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(3-methylthiophen-2-yl)methyl]urea

1-(4-hydroxy-3-methylbutan-2-yl)-3-[(3-methylthiophen-2-yl)methyl]urea (PubChem CID 111454882) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(3-methylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-3-methylbutan-2-yl)-3-[(3-methylthiophen-2-yl)methyl]urea
PubChem CID111454882
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name1-(4-hydroxy-3-methylbutan-2-yl)-3-[(3-methylthiophen-2-yl)methyl]urea
SMILESCc1ccsc1CNC(=O)NC(C)C(C)CO
InChIInChI=1S/C12H20N2O2S/c1-8-4-5-17-11(8)6-13-12(16)14-10(3)9(2)7-15/h4-5,9-10,15H,6-7H2,1-3H3,(H2,13,14,16)
InChIKeyPGQMRVSMFNRDOB-UHFFFAOYSA-N
XLogP1.87
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-methylhexan-2-yl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 78880733
(2R)-4-hydroxy-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid
CID 107828406
(2R)-3,3-dimethyl-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid
CID 113353255
1-(4-hydroxy-3-methylbutan-2-yl)-3-(thiophen-3-ylmethyl)urea
CID 111454363
2-methoxy-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 115588265
1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111444613
1-[(3-methylthiophen-2-yl)methyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
CID 94206368
(2R)-5-amino-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 107831006
ethyl 2-[(3-methylthiophen-2-yl)methylcarbamoylamino]acetate
CID 112730433
5-amino-N-[(3-methylthiophen-2-yl)methyl]hexanamide
CID 82851695
1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-methoxy-3-methylphenyl)methyl]urea
CID 111455101
1,1-dimethyl-3-[(3-methylthiophen-2-yl)methyl]urea
CID 115579180

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(3-methylthiophen-2-yl)methyl]urea?
The IUPAC name of 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(3-methylthiophen-2-yl)methyl]urea (CID 111454882) is 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(3-methylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(3-methylthiophen-2-yl)methyl]urea?
The canonical SMILES for 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(3-methylthiophen-2-yl)methyl]urea is Cc1ccsc1CNC(=O)NC(C)C(C)CO.
What is the InChIKey of 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(3-methylthiophen-2-yl)methyl]urea?
The InChIKey is PGQMRVSMFNRDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-8-4-5-17-11(8)6-13-12(16)14-10(3)9(2)7-15/h4-5,9-10,15H,6-7H2,1-3H3,(H2,13,14,16).
What are the key properties of 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(3-methylthiophen-2-yl)methyl]urea?
1-(4-hydroxy-3-methylbutan-2-yl)-3-[(3-methylthiophen-2-yl)methyl]urea has a molecular weight of 256.37 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methylbutan-2-yl)-3-[(3-methylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 111454882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).