1-[(3-methoxythiolan-3-yl)methyl]-3-(thiophen-2-ylmethyl)urea

C12H18N2O2S2 — CID 71804939

IUPAC1-[(3-methoxythiolan-3-yl)methyl]-3-(thiophen-2-ylmethyl)urea
SMILESCOC1(CNC(=O)NCc2cccs2)CCSC1
InChIInChI=1S/C12H18N2O2S2/c1-16-12(4-6-17-9-12)8-14-11(15)13-7-10-3-2-5-18-10/h2-3,5H,4,6-9H2,1H3,(H2,13,14,15)
InChIKeyJZNKAFRHRDXGTE-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.07
Rot. Bonds5

About 1-[(3-methoxythiolan-3-yl)methyl]-3-(thiophen-2-ylmethyl)urea

1-[(3-methoxythiolan-3-yl)methyl]-3-(thiophen-2-ylmethyl)urea (PubChem CID 71804939) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-[(3-methoxythiolan-3-yl)methyl]-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[(3-methoxythiolan-3-yl)methyl]-3-(thiophen-2-ylmethyl)urea
PubChem CID71804939
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC Name1-[(3-methoxythiolan-3-yl)methyl]-3-(thiophen-2-ylmethyl)urea
SMILESCOC1(CNC(=O)NCc2cccs2)CCSC1
InChIInChI=1S/C12H18N2O2S2/c1-16-12(4-6-17-9-12)8-14-11(15)13-7-10-3-2-5-18-10/h2-3,5H,4,6-9H2,1H3,(H2,13,14,15)
InChIKeyJZNKAFRHRDXGTE-UHFFFAOYSA-N
XLogP2.07
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxythiolan-3-yl)methyl]-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-[(3-methoxythiolan-3-yl)methyl]-3-(thiophen-2-ylmethyl)urea (CID 71804939) is 1-[(3-methoxythiolan-3-yl)methyl]-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-[(3-methoxythiolan-3-yl)methyl]-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-[(3-methoxythiolan-3-yl)methyl]-3-(thiophen-2-ylmethyl)urea is COC1(CNC(=O)NCc2cccs2)CCSC1.
What is the InChIKey of 1-[(3-methoxythiolan-3-yl)methyl]-3-(thiophen-2-ylmethyl)urea?
The InChIKey is JZNKAFRHRDXGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S2/c1-16-12(4-6-17-9-12)8-14-11(15)13-7-10-3-2-5-18-10/h2-3,5H,4,6-9H2,1H3,(H2,13,14,15).
What are the key properties of 1-[(3-methoxythiolan-3-yl)methyl]-3-(thiophen-2-ylmethyl)urea?
1-[(3-methoxythiolan-3-yl)methyl]-3-(thiophen-2-ylmethyl)urea has a molecular weight of 286.42 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxythiolan-3-yl)methyl]-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 71804939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).