1-(5-hydroxy-4,4-dimethylpentyl)-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea

C14H28N2O2S — CID 97090583

IUPAC1-(5-hydroxy-4,4-dimethylpentyl)-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea
SMILESCC(C)(CO)CCCNC(=O)NC[C@]1(C)CCCS1
InChIInChI=1S/C14H28N2O2S/c1-13(2,11-17)6-4-8-15-12(18)16-10-14(3)7-5-9-19-14/h17H,4-11H2,1-3H3,(H2,15,16,18)/t14-/m0/s1
InChIKeyODPPLWGNOAQIBZ-AWEZNQCLSA-N
MW288.46 g/mol
LogP2.37
Rot. Bonds7

About 1-(5-hydroxy-4,4-dimethylpentyl)-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea

1-(5-hydroxy-4,4-dimethylpentyl)-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea (PubChem CID 97090583) has the molecular formula C14H28N2O2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 1-(5-hydroxy-4,4-dimethylpentyl)-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(5-hydroxy-4,4-dimethylpentyl)-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea
PubChem CID97090583
Molecular FormulaC14H28N2O2S
Molecular Weight288.46 g/mol
Exact Mass288.19
IUPAC Name1-(5-hydroxy-4,4-dimethylpentyl)-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea
SMILESCC(C)(CO)CCCNC(=O)NC[C@]1(C)CCCS1
InChIInChI=1S/C14H28N2O2S/c1-13(2,11-17)6-4-8-15-12(18)16-10-14(3)7-5-9-19-14/h17H,4-11H2,1-3H3,(H2,15,16,18)/t14-/m0/s1
InChIKeyODPPLWGNOAQIBZ-AWEZNQCLSA-N
XLogP2.37
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea
CID 115693906
1-ethyl-3-(5-hydroxy-4,4-dimethylpentyl)urea
CID 111470783
3-methyl-2-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]butanoic acid
CID 80744273
1-[4-(2-methylimidazol-1-yl)butyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea
CID 97074746
1-cyclobutyl-3-[(2-methylthiolan-2-yl)methyl]urea
CID 115694325
(2S)-3-hydroxy-2-[(2-methylthiolan-2-yl)methylcarbamoylamino]propanoic acid
CID 80744506
methyl N-[(2-methylthiolan-2-yl)methyl]carbamate
CID 115694296
1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea
CID 100741820
1-[(2-methylthiolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 80743662
1-[(2-methylthiolan-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 81167261
2,2,2-trifluoroethyl N-[(2-methylthiolan-2-yl)methyl]carbamate
CID 80528058
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-methylthiolan-2-yl)methyl]urea
CID 71920100

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea?
The IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea (CID 97090583) is 1-(5-hydroxy-4,4-dimethylpentyl)-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea.
What is the SMILES notation for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea?
The canonical SMILES for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea is CC(C)(CO)CCCNC(=O)NC[C@]1(C)CCCS1.
What is the InChIKey of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea?
The InChIKey is ODPPLWGNOAQIBZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H28N2O2S/c1-13(2,11-17)6-4-8-15-12(18)16-10-14(3)7-5-9-19-14/h17H,4-11H2,1-3H3,(H2,15,16,18)/t14-/m0/s1.
What are the key properties of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea?
1-(5-hydroxy-4,4-dimethylpentyl)-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea has a molecular weight of 288.46 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea is sourced from PubChem (CID 97090583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).