3-ethyl-1-[3-(4-phenylanilino)pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea

C22H20N6OS — CID 87656267

IUPAC3-ethyl-1-[3-(4-phenylanilino)pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea
SMILESCCNC(=O)N(S)c1ccc2ncc(Nc3ccc(-c4ccccc4)cc3)nc2n1
InChIInChI=1S/C22H20N6OS/c1-2-23-22(29)28(30)20-13-12-18-21(27-20)26-19(14-24-18)25-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14,30H,2H2,1H3,(H,23,29)(H,25,26,27)
InChIKeyUHIFYGDPFKJGCD-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.82
Rot. Bonds5

About 3-ethyl-1-[3-(4-phenylanilino)pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea

3-ethyl-1-[3-(4-phenylanilino)pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea (PubChem CID 87656267) has the molecular formula C22H20N6OS and a molecular weight of 416.51 g/mol. Its IUPAC name is 3-ethyl-1-[3-(4-phenylanilino)pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea.

Molecular Properties

Compound Name3-ethyl-1-[3-(4-phenylanilino)pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea
PubChem CID87656267
Molecular FormulaC22H20N6OS
Molecular Weight416.51 g/mol
Exact Mass416.14
IUPAC Name3-ethyl-1-[3-(4-phenylanilino)pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea
SMILESCCNC(=O)N(S)c1ccc2ncc(Nc3ccc(-c4ccccc4)cc3)nc2n1
InChIInChI=1S/C22H20N6OS/c1-2-23-22(29)28(30)20-13-12-18-21(27-20)26-19(14-24-18)25-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14,30H,2H2,1H3,(H,23,29)(H,25,26,27)
InChIKeyUHIFYGDPFKJGCD-UHFFFAOYSA-N
XLogP4.82
TPSA83.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[3-(4-phenylanilino)pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea?
The IUPAC name of 3-ethyl-1-[3-(4-phenylanilino)pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea (CID 87656267) is 3-ethyl-1-[3-(4-phenylanilino)pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea.
What is the SMILES notation for 3-ethyl-1-[3-(4-phenylanilino)pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea?
The canonical SMILES for 3-ethyl-1-[3-(4-phenylanilino)pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea is CCNC(=O)N(S)c1ccc2ncc(Nc3ccc(-c4ccccc4)cc3)nc2n1.
What is the InChIKey of 3-ethyl-1-[3-(4-phenylanilino)pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea?
The InChIKey is UHIFYGDPFKJGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6OS/c1-2-23-22(29)28(30)20-13-12-18-21(27-20)26-19(14-24-18)25-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14,30H,2H2,1H3,(H,23,29)(H,25,26,27).
What are the key properties of 3-ethyl-1-[3-(4-phenylanilino)pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea?
3-ethyl-1-[3-(4-phenylanilino)pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea has a molecular weight of 416.51 g/mol, XLogP of 4.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[3-(4-phenylanilino)pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea is sourced from PubChem (CID 87656267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).