1-(amino-methyl-oxo-λ6-sulfanylidene)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea

C13H17N3O2S — CID 146603514

IUPAC1-(amino-methyl-oxo-λ6-sulfanylidene)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
SMILESCS(N)(=O)=NC(=O)Nc1c2c(cc3c1CC3)CCC2
InChIInChI=1S/C13H17N3O2S/c1-19(14,18)16-13(17)15-12-10-4-2-3-8(10)7-9-5-6-11(9)12/h7H,2-6H2,1H3,(H3,14,15,16,17,18)
InChIKeyCXHHHLATSUXHJW-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.78
Rot. Bonds1

About 1-(amino-methyl-oxo-λ6-sulfanylidene)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea

1-(amino-methyl-oxo-λ6-sulfanylidene)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea (PubChem CID 146603514) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-(amino-methyl-oxo-λ6-sulfanylidene)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea.

Molecular Properties

Compound Name1-(amino-methyl-oxo-λ6-sulfanylidene)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
PubChem CID146603514
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name1-(amino-methyl-oxo-λ6-sulfanylidene)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
SMILESCS(N)(=O)=NC(=O)Nc1c2c(cc3c1CC3)CCC2
InChIInChI=1S/C13H17N3O2S/c1-19(14,18)16-13(17)15-12-10-4-2-3-8(10)7-9-5-6-11(9)12/h7H,2-6H2,1H3,(H3,14,15,16,17,18)
InChIKeyCXHHHLATSUXHJW-UHFFFAOYSA-N
XLogP1.78
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(amino-methyl-oxo-λ6-sulfanylidene)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea?
The IUPAC name of 1-(amino-methyl-oxo-λ6-sulfanylidene)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea (CID 146603514) is 1-(amino-methyl-oxo-λ6-sulfanylidene)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea.
What is the SMILES notation for 1-(amino-methyl-oxo-λ6-sulfanylidene)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea?
The canonical SMILES for 1-(amino-methyl-oxo-λ6-sulfanylidene)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea is CS(N)(=O)=NC(=O)Nc1c2c(cc3c1CC3)CCC2.
What is the InChIKey of 1-(amino-methyl-oxo-λ6-sulfanylidene)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea?
The InChIKey is CXHHHLATSUXHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-19(14,18)16-13(17)15-12-10-4-2-3-8(10)7-9-5-6-11(9)12/h7H,2-6H2,1H3,(H3,14,15,16,17,18).
What are the key properties of 1-(amino-methyl-oxo-λ6-sulfanylidene)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea?
1-(amino-methyl-oxo-λ6-sulfanylidene)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea has a molecular weight of 279.36 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(amino-methyl-oxo-λ6-sulfanylidene)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea is sourced from PubChem (CID 146603514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).