1-[[(3S)-3-hydroxythiolan-3-yl]methyl]-3-[(2,4,6-trimethylphenyl)methyl]urea

C16H24N2O2S — CID 97003268

IUPAC1-[[(3S)-3-hydroxythiolan-3-yl]methyl]-3-[(2,4,6-trimethylphenyl)methyl]urea
SMILESCc1cc(C)c(CNC(=O)NC[C@@]2(O)CCSC2)c(C)c1
InChIInChI=1S/C16H24N2O2S/c1-11-6-12(2)14(13(3)7-11)8-17-15(19)18-9-16(20)4-5-21-10-16/h6-7,20H,4-5,8-10H2,1-3H3,(H2,17,18,19)/t16-/m0/s1
InChIKeyOIDNMKIGGBZUTF-INIZCTEOSA-N
MW308.45 g/mol
LogP2.28
Rot. Bonds4

About 1-[[(3S)-3-hydroxythiolan-3-yl]methyl]-3-[(2,4,6-trimethylphenyl)methyl]urea

1-[[(3S)-3-hydroxythiolan-3-yl]methyl]-3-[(2,4,6-trimethylphenyl)methyl]urea (PubChem CID 97003268) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-[[(3S)-3-hydroxythiolan-3-yl]methyl]-3-[(2,4,6-trimethylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[[(3S)-3-hydroxythiolan-3-yl]methyl]-3-[(2,4,6-trimethylphenyl)methyl]urea
PubChem CID97003268
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1-[[(3S)-3-hydroxythiolan-3-yl]methyl]-3-[(2,4,6-trimethylphenyl)methyl]urea
SMILESCc1cc(C)c(CNC(=O)NC[C@@]2(O)CCSC2)c(C)c1
InChIInChI=1S/C16H24N2O2S/c1-11-6-12(2)14(13(3)7-11)8-17-15(19)18-9-16(20)4-5-21-10-16/h6-7,20H,4-5,8-10H2,1-3H3,(H2,17,18,19)/t16-/m0/s1
InChIKeyOIDNMKIGGBZUTF-INIZCTEOSA-N
XLogP2.28
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[[(3S)-3-hydroxythiolan-3-yl]methyl]-3-[(2,4,6-trimethylphenyl)methyl]urea with MolForge

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Related Compounds

1-Benzyl-3-((3-methoxytetrahydrothiophen-3-yl)methyl)urea
CID 71804936
1-(4-Fluorobenzyl)-3-(2-hydroxy-2-methyl-4-(methylthio)butyl)urea
CID 71787413
1-(5-Fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71923755
1-[1-(2,5-Difluorophenyl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71925069
1-[Cyclopropyl-(4-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71925081
1-[[4-Fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-3-(2-hydroxy-2-methylpropyl)urea
CID 71971855
1-[(3-Hydroxythiolan-3-yl)methyl]-3-[1-[2-(trifluoromethyl)phenyl]ethyl]urea
CID 71981467
1-[(4-fluorophenyl)methyl]-3-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea
CID 95984556
1-[(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]urea
CID 95984557
1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea
CID 97077770
1-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea
CID 97077771
1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea
CID 97077772

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-3-hydroxythiolan-3-yl]methyl]-3-[(2,4,6-trimethylphenyl)methyl]urea?
The IUPAC name of 1-[[(3S)-3-hydroxythiolan-3-yl]methyl]-3-[(2,4,6-trimethylphenyl)methyl]urea (CID 97003268) is 1-[[(3S)-3-hydroxythiolan-3-yl]methyl]-3-[(2,4,6-trimethylphenyl)methyl]urea.
What is the SMILES notation for 1-[[(3S)-3-hydroxythiolan-3-yl]methyl]-3-[(2,4,6-trimethylphenyl)methyl]urea?
The canonical SMILES for 1-[[(3S)-3-hydroxythiolan-3-yl]methyl]-3-[(2,4,6-trimethylphenyl)methyl]urea is Cc1cc(C)c(CNC(=O)NC[C@@]2(O)CCSC2)c(C)c1.
What is the InChIKey of 1-[[(3S)-3-hydroxythiolan-3-yl]methyl]-3-[(2,4,6-trimethylphenyl)methyl]urea?
The InChIKey is OIDNMKIGGBZUTF-INIZCTEOSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-11-6-12(2)14(13(3)7-11)8-17-15(19)18-9-16(20)4-5-21-10-16/h6-7,20H,4-5,8-10H2,1-3H3,(H2,17,18,19)/t16-/m0/s1.
What are the key properties of 1-[[(3S)-3-hydroxythiolan-3-yl]methyl]-3-[(2,4,6-trimethylphenyl)methyl]urea?
1-[[(3S)-3-hydroxythiolan-3-yl]methyl]-3-[(2,4,6-trimethylphenyl)methyl]urea has a molecular weight of 308.45 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-3-hydroxythiolan-3-yl]methyl]-3-[(2,4,6-trimethylphenyl)methyl]urea is sourced from PubChem (CID 97003268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).