3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-thiophen-3-ylpropan-2-yl)urea

C16H28N2O2S — CID 111631166

IUPAC3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-thiophen-3-ylpropan-2-yl)urea
SMILESCC(O)CC(C)(C)CNC(=O)N(C)C(C)Cc1ccsc1
InChIInChI=1S/C16H28N2O2S/c1-12(8-14-6-7-21-10-14)18(5)15(20)17-11-16(3,4)9-13(2)19/h6-7,10,12-13,19H,8-9,11H2,1-5H3,(H,17,20)
InChIKeyVNNNEJUCIKGVSA-UHFFFAOYSA-N
MW312.48 g/mol
LogP3.12
Rot. Bonds7

About 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-thiophen-3-ylpropan-2-yl)urea

3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-thiophen-3-ylpropan-2-yl)urea (PubChem CID 111631166) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-thiophen-3-ylpropan-2-yl)urea.

Molecular Properties

Compound Name3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-thiophen-3-ylpropan-2-yl)urea
PubChem CID111631166
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-thiophen-3-ylpropan-2-yl)urea
SMILESCC(O)CC(C)(C)CNC(=O)N(C)C(C)Cc1ccsc1
InChIInChI=1S/C16H28N2O2S/c1-12(8-14-6-7-21-10-14)18(5)15(20)17-11-16(3,4)9-13(2)19/h6-7,10,12-13,19H,8-9,11H2,1-5H3,(H,17,20)
InChIKeyVNNNEJUCIKGVSA-UHFFFAOYSA-N
XLogP3.12
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-pyridin-4-ylpropyl)urea
CID 111507543
5-[methyl(1-thiophen-3-ylpropan-2-yl)carbamoyl]furan-2-carboxylic acid
CID 154751955
1-ethyl-1-(furan-3-ylmethyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111507357
1-[(4-cyanophenyl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea
CID 111507342
1-[(3R)-3-hydroxybutyl]-1-methyl-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
CID 97324984
4-[[[ethyl(1-thiophen-3-ylpropan-2-yl)carbamoyl]amino]methyl]benzoic acid
CID 122020728
5-[methyl-[(2S)-1-thiophen-3-ylpropan-2-yl]carbamoyl]pyridine-2-carboxylic acid
CID 129414965
N-(3-hydroxy-2-methylbutan-2-yl)-2-thiophen-3-ylacetamide
CID 115884675
2,2-dimethyl-3-(1-thiophen-3-ylpropan-2-ylamino)propanoic acid
CID 79623332
N-(4-hydroxy-2,2-dimethylpentyl)-3-phenylthiophene-2-carboxamide
CID 111480141
N-(4-hydroxy-2,2-dimethylpentyl)-3-(methoxymethyl)thiophene-2-carboxamide
CID 110007408
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea
CID 111619012

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-thiophen-3-ylpropan-2-yl)urea?
The IUPAC name of 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-thiophen-3-ylpropan-2-yl)urea (CID 111631166) is 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-thiophen-3-ylpropan-2-yl)urea.
What is the SMILES notation for 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-thiophen-3-ylpropan-2-yl)urea?
The canonical SMILES for 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-thiophen-3-ylpropan-2-yl)urea is CC(O)CC(C)(C)CNC(=O)N(C)C(C)Cc1ccsc1.
What is the InChIKey of 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-thiophen-3-ylpropan-2-yl)urea?
The InChIKey is VNNNEJUCIKGVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-12(8-14-6-7-21-10-14)18(5)15(20)17-11-16(3,4)9-13(2)19/h6-7,10,12-13,19H,8-9,11H2,1-5H3,(H,17,20).
What are the key properties of 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-thiophen-3-ylpropan-2-yl)urea?
3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-thiophen-3-ylpropan-2-yl)urea has a molecular weight of 312.48 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-thiophen-3-ylpropan-2-yl)urea is sourced from PubChem (CID 111631166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).