1-(2-methyl-2-methylsulfanylpropyl)-3-(thian-4-yl)urea

C11H22N2OS2 — CID 71989977

IUPAC1-(2-methyl-2-methylsulfanylpropyl)-3-(thian-4-yl)urea
SMILESCSC(C)(C)CNC(=O)NC1CCSCC1
InChIInChI=1S/C11H22N2OS2/c1-11(2,15-3)8-12-10(14)13-9-4-6-16-7-5-9/h9H,4-8H2,1-3H3,(H2,12,13,14)
InChIKeyDWMOHPYBWSCLIN-UHFFFAOYSA-N
MW262.44 g/mol
LogP2.32
Rot. Bonds4

About 1-(2-methyl-2-methylsulfanylpropyl)-3-(thian-4-yl)urea

1-(2-methyl-2-methylsulfanylpropyl)-3-(thian-4-yl)urea (PubChem CID 71989977) has the molecular formula C11H22N2OS2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 1-(2-methyl-2-methylsulfanylpropyl)-3-(thian-4-yl)urea.

Molecular Properties

Compound Name1-(2-methyl-2-methylsulfanylpropyl)-3-(thian-4-yl)urea
PubChem CID71989977
Molecular FormulaC11H22N2OS2
Molecular Weight262.44 g/mol
Exact Mass262.12
IUPAC Name1-(2-methyl-2-methylsulfanylpropyl)-3-(thian-4-yl)urea
SMILESCSC(C)(C)CNC(=O)NC1CCSCC1
InChIInChI=1S/C11H22N2OS2/c1-11(2,15-3)8-12-10(14)13-9-4-6-16-7-5-9/h9H,4-8H2,1-3H3,(H2,12,13,14)
InChIKeyDWMOHPYBWSCLIN-UHFFFAOYSA-N
XLogP2.32
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2-methylsulfanylpropyl)-3-(thian-4-yl)urea?
The IUPAC name of 1-(2-methyl-2-methylsulfanylpropyl)-3-(thian-4-yl)urea (CID 71989977) is 1-(2-methyl-2-methylsulfanylpropyl)-3-(thian-4-yl)urea.
What is the SMILES notation for 1-(2-methyl-2-methylsulfanylpropyl)-3-(thian-4-yl)urea?
The canonical SMILES for 1-(2-methyl-2-methylsulfanylpropyl)-3-(thian-4-yl)urea is CSC(C)(C)CNC(=O)NC1CCSCC1.
What is the InChIKey of 1-(2-methyl-2-methylsulfanylpropyl)-3-(thian-4-yl)urea?
The InChIKey is DWMOHPYBWSCLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS2/c1-11(2,15-3)8-12-10(14)13-9-4-6-16-7-5-9/h9H,4-8H2,1-3H3,(H2,12,13,14).
What are the key properties of 1-(2-methyl-2-methylsulfanylpropyl)-3-(thian-4-yl)urea?
1-(2-methyl-2-methylsulfanylpropyl)-3-(thian-4-yl)urea has a molecular weight of 262.44 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2-methylsulfanylpropyl)-3-(thian-4-yl)urea is sourced from PubChem (CID 71989977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).