1-(1,1-dioxothian-3-yl)-3-(2-methyl-2-methylsulfanylpropyl)urea

C11H22N2O3S2 — CID 75443363

IUPAC1-(1,1-dioxothian-3-yl)-3-(2-methyl-2-methylsulfanylpropyl)urea
SMILESCSC(C)(C)CNC(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C11H22N2O3S2/c1-11(2,17-3)8-12-10(14)13-9-5-4-6-18(15,16)7-9/h9H,4-8H2,1-3H3,(H2,12,13,14)
InChIKeyYGOFQQJURILVQN-UHFFFAOYSA-N
MW294.44 g/mol
LogP1.00
Rot. Bonds4

About 1-(1,1-dioxothian-3-yl)-3-(2-methyl-2-methylsulfanylpropyl)urea

1-(1,1-dioxothian-3-yl)-3-(2-methyl-2-methylsulfanylpropyl)urea (PubChem CID 75443363) has the molecular formula C11H22N2O3S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 1-(1,1-dioxothian-3-yl)-3-(2-methyl-2-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothian-3-yl)-3-(2-methyl-2-methylsulfanylpropyl)urea
PubChem CID75443363
Molecular FormulaC11H22N2O3S2
Molecular Weight294.44 g/mol
Exact Mass294.11
IUPAC Name1-(1,1-dioxothian-3-yl)-3-(2-methyl-2-methylsulfanylpropyl)urea
SMILESCSC(C)(C)CNC(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C11H22N2O3S2/c1-11(2,17-3)8-12-10(14)13-9-5-4-6-18(15,16)7-9/h9H,4-8H2,1-3H3,(H2,12,13,14)
InChIKeyYGOFQQJURILVQN-UHFFFAOYSA-N
XLogP1.00
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-3-yl)-3-(2-methyl-2-methylsulfanylpropyl)urea?
The IUPAC name of 1-(1,1-dioxothian-3-yl)-3-(2-methyl-2-methylsulfanylpropyl)urea (CID 75443363) is 1-(1,1-dioxothian-3-yl)-3-(2-methyl-2-methylsulfanylpropyl)urea.
What is the SMILES notation for 1-(1,1-dioxothian-3-yl)-3-(2-methyl-2-methylsulfanylpropyl)urea?
The canonical SMILES for 1-(1,1-dioxothian-3-yl)-3-(2-methyl-2-methylsulfanylpropyl)urea is CSC(C)(C)CNC(=O)NC1CCCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothian-3-yl)-3-(2-methyl-2-methylsulfanylpropyl)urea?
The InChIKey is YGOFQQJURILVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S2/c1-11(2,17-3)8-12-10(14)13-9-5-4-6-18(15,16)7-9/h9H,4-8H2,1-3H3,(H2,12,13,14).
What are the key properties of 1-(1,1-dioxothian-3-yl)-3-(2-methyl-2-methylsulfanylpropyl)urea?
1-(1,1-dioxothian-3-yl)-3-(2-methyl-2-methylsulfanylpropyl)urea has a molecular weight of 294.44 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-3-yl)-3-(2-methyl-2-methylsulfanylpropyl)urea is sourced from PubChem (CID 75443363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).