1-(4-hydroxy-2,2-dimethylbutyl)-3-(thiophen-3-ylmethyl)urea

C12H20N2O2S — CID 111504565

IUPAC1-(4-hydroxy-2,2-dimethylbutyl)-3-(thiophen-3-ylmethyl)urea
SMILESCC(C)(CCO)CNC(=O)NCc1ccsc1
InChIInChI=1S/C12H20N2O2S/c1-12(2,4-5-15)9-14-11(16)13-7-10-3-6-17-8-10/h3,6,8,15H,4-5,7,9H2,1-2H3,(H2,13,14,16)
InChIKeyGKUXPMWCBKHFLF-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.96
Rot. Bonds6

About 1-(4-hydroxy-2,2-dimethylbutyl)-3-(thiophen-3-ylmethyl)urea

1-(4-hydroxy-2,2-dimethylbutyl)-3-(thiophen-3-ylmethyl)urea (PubChem CID 111504565) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylbutyl)-3-(thiophen-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylbutyl)-3-(thiophen-3-ylmethyl)urea
PubChem CID111504565
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name1-(4-hydroxy-2,2-dimethylbutyl)-3-(thiophen-3-ylmethyl)urea
SMILESCC(C)(CCO)CNC(=O)NCc1ccsc1
InChIInChI=1S/C12H20N2O2S/c1-12(2,4-5-15)9-14-11(16)13-7-10-3-6-17-8-10/h3,6,8,15H,4-5,7,9H2,1-2H3,(H2,13,14,16)
InChIKeyGKUXPMWCBKHFLF-UHFFFAOYSA-N
XLogP1.96
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-hydroxy-2,2-dimethylpentyl)-2-thiophen-3-ylacetamide
CID 103899658
3,3-dimethyl-4-(2-thiophen-3-ylethylamino)butan-1-ol
CID 106146521
1-(4-hydroxy-2-methylbutyl)-3-(thiophen-3-ylmethyl)urea
CID 111504571
1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111487059
1-prop-2-ynyl-3-(thiophen-3-ylmethyl)urea
CID 130682664
2-methyl-2-(thiophen-3-ylmethylcarbamoylamino)pentanoic acid
CID 63244586
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111619161
1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(thiophen-3-ylmethyl)urea
CID 111458011
3-(thiophen-3-ylmethylcarbamoylamino)propanoic acid
CID 63244721
N-(4-hydroxy-2-methylbutan-2-yl)-2-thiophen-3-ylacetamide
CID 115968855
1-[(4-ethoxy-3-fluorophenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111506012
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)ethyl]urea
CID 111506397

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-(thiophen-3-ylmethyl)urea?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-(thiophen-3-ylmethyl)urea (CID 111504565) is 1-(4-hydroxy-2,2-dimethylbutyl)-3-(thiophen-3-ylmethyl)urea.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylbutyl)-3-(thiophen-3-ylmethyl)urea?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylbutyl)-3-(thiophen-3-ylmethyl)urea is CC(C)(CCO)CNC(=O)NCc1ccsc1.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylbutyl)-3-(thiophen-3-ylmethyl)urea?
The InChIKey is GKUXPMWCBKHFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-12(2,4-5-15)9-14-11(16)13-7-10-3-6-17-8-10/h3,6,8,15H,4-5,7,9H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-(4-hydroxy-2,2-dimethylbutyl)-3-(thiophen-3-ylmethyl)urea?
1-(4-hydroxy-2,2-dimethylbutyl)-3-(thiophen-3-ylmethyl)urea has a molecular weight of 256.37 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,2-dimethylbutyl)-3-(thiophen-3-ylmethyl)urea is sourced from PubChem (CID 111504565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).