1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-(naphthalen-1-ylmethyl)urea

C22H20N2O2S2 — CID 121016507

IUPAC1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-(naphthalen-1-ylmethyl)urea
SMILESO=C(NCc1cccc2ccccc12)NCC(O)(c1cccs1)c1cccs1
InChIInChI=1S/C22H20N2O2S2/c25-21(23-14-17-8-3-7-16-6-1-2-9-18(16)17)24-15-22(26,19-10-4-12-27-19)20-11-5-13-28-20/h1-13,26H,14-15H2,(H2,23,24,25)
InChIKeyTWYNSOWSPSNZCG-UHFFFAOYSA-N
MW408.55 g/mol
LogP4.70
Rot. Bonds6

About 1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-(naphthalen-1-ylmethyl)urea

1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-(naphthalen-1-ylmethyl)urea (PubChem CID 121016507) has the molecular formula C22H20N2O2S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-(naphthalen-1-ylmethyl)urea.

Molecular Properties

Compound Name1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-(naphthalen-1-ylmethyl)urea
PubChem CID121016507
Molecular FormulaC22H20N2O2S2
Molecular Weight408.55 g/mol
Exact Mass408.10
IUPAC Name1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-(naphthalen-1-ylmethyl)urea
SMILESO=C(NCc1cccc2ccccc12)NCC(O)(c1cccs1)c1cccs1
InChIInChI=1S/C22H20N2O2S2/c25-21(23-14-17-8-3-7-16-6-1-2-9-18(16)17)24-15-22(26,19-10-4-12-27-19)20-11-5-13-28-20/h1-13,26H,14-15H2,(H2,23,24,25)
InChIKeyTWYNSOWSPSNZCG-UHFFFAOYSA-N
XLogP4.70
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-(naphthalen-1-ylmethyl)urea?
The IUPAC name of 1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-(naphthalen-1-ylmethyl)urea (CID 121016507) is 1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-(naphthalen-1-ylmethyl)urea.
What is the SMILES notation for 1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-(naphthalen-1-ylmethyl)urea?
The canonical SMILES for 1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-(naphthalen-1-ylmethyl)urea is O=C(NCc1cccc2ccccc12)NCC(O)(c1cccs1)c1cccs1.
What is the InChIKey of 1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-(naphthalen-1-ylmethyl)urea?
The InChIKey is TWYNSOWSPSNZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S2/c25-21(23-14-17-8-3-7-16-6-1-2-9-18(16)17)24-15-22(26,19-10-4-12-27-19)20-11-5-13-28-20/h1-13,26H,14-15H2,(H2,23,24,25).
What are the key properties of 1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-(naphthalen-1-ylmethyl)urea?
1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-(naphthalen-1-ylmethyl)urea has a molecular weight of 408.55 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-(naphthalen-1-ylmethyl)urea is sourced from PubChem (CID 121016507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).