1-(1-adamantyl)-3-(dimethyl-λ4-sulfanylidene)urea

C13H22N2OS — CID 176801954

IUPAC1-(1-adamantyl)-3-(dimethyl-λ4-sulfanylidene)urea
SMILESCS(C)=NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H22N2OS/c1-17(2)15-12(16)14-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,3-8H2,1-2H3,(H,14,16)
InChIKeyXSDBGSGIUFWRHR-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.73
Rot. Bonds1

About 1-(1-adamantyl)-3-(dimethyl-λ4-sulfanylidene)urea

1-(1-adamantyl)-3-(dimethyl-λ4-sulfanylidene)urea (PubChem CID 176801954) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(dimethyl-λ4-sulfanylidene)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(dimethyl-λ4-sulfanylidene)urea
PubChem CID176801954
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name1-(1-adamantyl)-3-(dimethyl-λ4-sulfanylidene)urea
SMILESCS(C)=NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H22N2OS/c1-17(2)15-12(16)14-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,3-8H2,1-2H3,(H,14,16)
InChIKeyXSDBGSGIUFWRHR-UHFFFAOYSA-N
XLogP2.73
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(dimethyl-λ4-sulfanylidene)urea?
The IUPAC name of 1-(1-adamantyl)-3-(dimethyl-λ4-sulfanylidene)urea (CID 176801954) is 1-(1-adamantyl)-3-(dimethyl-λ4-sulfanylidene)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(dimethyl-λ4-sulfanylidene)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(dimethyl-λ4-sulfanylidene)urea is CS(C)=NC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-(dimethyl-λ4-sulfanylidene)urea?
The InChIKey is XSDBGSGIUFWRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-17(2)15-12(16)14-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,3-8H2,1-2H3,(H,14,16).
What are the key properties of 1-(1-adamantyl)-3-(dimethyl-λ4-sulfanylidene)urea?
1-(1-adamantyl)-3-(dimethyl-λ4-sulfanylidene)urea has a molecular weight of 254.40 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(dimethyl-λ4-sulfanylidene)urea is sourced from PubChem (CID 176801954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).