1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea

C15H28N2O4S — CID 100741820

IUPAC1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea
SMILESC[C@@]1(CNC(=O)NCC2(OCCO)CCOCC2)CCCS1
InChIInChI=1S/C15H28N2O4S/c1-14(3-2-10-22-14)11-16-13(19)17-12-15(21-9-6-18)4-7-20-8-5-15/h18H,2-12H2,1H3,(H2,16,17,19)/t14-/m0/s1
InChIKeyCZUBODPVUSKTQX-AWEZNQCLSA-N
MW332.47 g/mol
LogP1.13
Rot. Bonds7

About 1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea

1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea (PubChem CID 100741820) has the molecular formula C15H28N2O4S and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea
PubChem CID100741820
Molecular FormulaC15H28N2O4S
Molecular Weight332.47 g/mol
Exact Mass332.18
IUPAC Name1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea
SMILESC[C@@]1(CNC(=O)NCC2(OCCO)CCOCC2)CCCS1
InChIInChI=1S/C15H28N2O4S/c1-14(3-2-10-22-14)11-16-13(19)17-12-15(21-9-6-18)4-7-20-8-5-15/h18H,2-12H2,1H3,(H2,16,17,19)/t14-/m0/s1
InChIKeyCZUBODPVUSKTQX-AWEZNQCLSA-N
XLogP1.13
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea with MolForge

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Related Compounds

1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea
CID 115693906
4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxane-4-carboxamide
CID 113310160
methyl N-[(2-methylthiolan-2-yl)methyl]carbamate
CID 115694296
1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[(1S,3S)-3-methylsulfanylcyclohexyl]urea
CID 124852996
1-(5-hydroxy-4,4-dimethylpentyl)-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea
CID 97090583
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
(2S)-N-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-2-phenylpropanamide
CID 124733637
1-cyclobutyl-3-[(2-methylthiolan-2-yl)methyl]urea
CID 115694325
(2S)-3-hydroxy-2-[(2-methylthiolan-2-yl)methylcarbamoylamino]propanoic acid
CID 80744506
1-[(2-methylthiolan-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 80743662
3-amino-N-[(2-methylthiolan-2-yl)methyl]propanamide
CID 80737620

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea?
The IUPAC name of 1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea (CID 100741820) is 1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea?
The canonical SMILES for 1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea is C[C@@]1(CNC(=O)NCC2(OCCO)CCOCC2)CCCS1.
What is the InChIKey of 1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea?
The InChIKey is CZUBODPVUSKTQX-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H28N2O4S/c1-14(3-2-10-22-14)11-16-13(19)17-12-15(21-9-6-18)4-7-20-8-5-15/h18H,2-12H2,1H3,(H2,16,17,19)/t14-/m0/s1.
What are the key properties of 1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea?
1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea has a molecular weight of 332.47 g/mol, XLogP of 1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea is sourced from PubChem (CID 100741820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).