1-(2-methylprop-2-enyl)-3-(3-naphthalen-2-ylpyrido[2,3-b]pyrazin-6-yl)-1-sulfanylurea

C22H19N5OS — CID 87721020

IUPAC1-(2-methylprop-2-enyl)-3-(3-naphthalen-2-ylpyrido[2,3-b]pyrazin-6-yl)-1-sulfanylurea
SMILESC=C(C)CN(S)C(=O)Nc1ccc2ncc(-c3ccc4ccccc4c3)nc2n1
InChIInChI=1S/C22H19N5OS/c1-14(2)13-27(29)22(28)26-20-10-9-18-21(25-20)24-19(12-23-18)17-8-7-15-5-3-4-6-16(15)11-17/h3-12,29H,1,13H2,2H3,(H,24,25,26,28)
InChIKeyANVMMDIUHCHHIV-UHFFFAOYSA-N
MW401.50 g/mol
LogP5.10
Rot. Bonds4

About 1-(2-methylprop-2-enyl)-3-(3-naphthalen-2-ylpyrido[2,3-b]pyrazin-6-yl)-1-sulfanylurea

1-(2-methylprop-2-enyl)-3-(3-naphthalen-2-ylpyrido[2,3-b]pyrazin-6-yl)-1-sulfanylurea (PubChem CID 87721020) has the molecular formula C22H19N5OS and a molecular weight of 401.50 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-3-(3-naphthalen-2-ylpyrido[2,3-b]pyrazin-6-yl)-1-sulfanylurea.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-3-(3-naphthalen-2-ylpyrido[2,3-b]pyrazin-6-yl)-1-sulfanylurea
PubChem CID87721020
Molecular FormulaC22H19N5OS
Molecular Weight401.50 g/mol
Exact Mass401.13
IUPAC Name1-(2-methylprop-2-enyl)-3-(3-naphthalen-2-ylpyrido[2,3-b]pyrazin-6-yl)-1-sulfanylurea
SMILESC=C(C)CN(S)C(=O)Nc1ccc2ncc(-c3ccc4ccccc4c3)nc2n1
InChIInChI=1S/C22H19N5OS/c1-14(2)13-27(29)22(28)26-20-10-9-18-21(25-20)24-19(12-23-18)17-8-7-15-5-3-4-6-16(15)11-17/h3-12,29H,1,13H2,2H3,(H,24,25,26,28)
InChIKeyANVMMDIUHCHHIV-UHFFFAOYSA-N
XLogP5.10
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.50
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-3-(3-naphthalen-2-ylpyrido[2,3-b]pyrazin-6-yl)-1-sulfanylurea?
The IUPAC name of 1-(2-methylprop-2-enyl)-3-(3-naphthalen-2-ylpyrido[2,3-b]pyrazin-6-yl)-1-sulfanylurea (CID 87721020) is 1-(2-methylprop-2-enyl)-3-(3-naphthalen-2-ylpyrido[2,3-b]pyrazin-6-yl)-1-sulfanylurea.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-3-(3-naphthalen-2-ylpyrido[2,3-b]pyrazin-6-yl)-1-sulfanylurea?
The canonical SMILES for 1-(2-methylprop-2-enyl)-3-(3-naphthalen-2-ylpyrido[2,3-b]pyrazin-6-yl)-1-sulfanylurea is C=C(C)CN(S)C(=O)Nc1ccc2ncc(-c3ccc4ccccc4c3)nc2n1.
What is the InChIKey of 1-(2-methylprop-2-enyl)-3-(3-naphthalen-2-ylpyrido[2,3-b]pyrazin-6-yl)-1-sulfanylurea?
The InChIKey is ANVMMDIUHCHHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS/c1-14(2)13-27(29)22(28)26-20-10-9-18-21(25-20)24-19(12-23-18)17-8-7-15-5-3-4-6-16(15)11-17/h3-12,29H,1,13H2,2H3,(H,24,25,26,28).
What are the key properties of 1-(2-methylprop-2-enyl)-3-(3-naphthalen-2-ylpyrido[2,3-b]pyrazin-6-yl)-1-sulfanylurea?
1-(2-methylprop-2-enyl)-3-(3-naphthalen-2-ylpyrido[2,3-b]pyrazin-6-yl)-1-sulfanylurea has a molecular weight of 401.50 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-3-(3-naphthalen-2-ylpyrido[2,3-b]pyrazin-6-yl)-1-sulfanylurea is sourced from PubChem (CID 87721020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).