3-[2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)ethyl]-1,1-dimethylurea

C12H17N5O2S — CID 83115096

IUPAC3-[2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)ethyl]-1,1-dimethylurea
SMILESCOc1ccc2[nH]c(=S)n(CCNC(=O)N(C)C)c2n1
InChIInChI=1S/C12H17N5O2S/c1-16(2)11(18)13-6-7-17-10-8(14-12(17)20)4-5-9(15-10)19-3/h4-5H,6-7H2,1-3H3,(H,13,18)(H,14,20)
InChIKeySYVBEWCMNQITNB-UHFFFAOYSA-N
MW295.37 g/mol
LogP1.37
Rot. Bonds4

About 3-[2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)ethyl]-1,1-dimethylurea

3-[2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)ethyl]-1,1-dimethylurea (PubChem CID 83115096) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 3-[2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)ethyl]-1,1-dimethylurea
PubChem CID83115096
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name3-[2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)ethyl]-1,1-dimethylurea
SMILESCOc1ccc2[nH]c(=S)n(CCNC(=O)N(C)C)c2n1
InChIInChI=1S/C12H17N5O2S/c1-16(2)11(18)13-6-7-17-10-8(14-12(17)20)4-5-9(15-10)19-3/h4-5H,6-7H2,1-3H3,(H,13,18)(H,14,20)
InChIKeySYVBEWCMNQITNB-UHFFFAOYSA-N
XLogP1.37
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)ethyl]-1,1-dimethylurea (CID 83115096) is 3-[2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)ethyl]-1,1-dimethylurea is COc1ccc2[nH]c(=S)n(CCNC(=O)N(C)C)c2n1.
What is the InChIKey of 3-[2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)ethyl]-1,1-dimethylurea?
The InChIKey is SYVBEWCMNQITNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-16(2)11(18)13-6-7-17-10-8(14-12(17)20)4-5-9(15-10)19-3/h4-5H,6-7H2,1-3H3,(H,13,18)(H,14,20).
What are the key properties of 3-[2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)ethyl]-1,1-dimethylurea?
3-[2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)ethyl]-1,1-dimethylurea has a molecular weight of 295.37 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83115096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).