1-ethyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea

C19H22N6O3S — CID 25151705

IUPAC1-ethyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea
SMILESCCNC(=S)Nc1ccc2ncc(Nc3cc(OC)c(OC)c(OC)c3)nc2n1
InChIInChI=1S/C19H22N6O3S/c1-5-20-19(29)25-15-7-6-12-18(23-15)24-16(10-21-12)22-11-8-13(26-2)17(28-4)14(9-11)27-3/h6-10H,5H2,1-4H3,(H3,20,22,23,24,25,29)
InChIKeyYJGOOHUUMIONLF-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.10
Rot. Bonds7

About 1-ethyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea

1-ethyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea (PubChem CID 25151705) has the molecular formula C19H22N6O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-ethyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea
PubChem CID25151705
Molecular FormulaC19H22N6O3S
Molecular Weight414.49 g/mol
Exact Mass414.15
IUPAC Name1-ethyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea
SMILESCCNC(=S)Nc1ccc2ncc(Nc3cc(OC)c(OC)c(OC)c3)nc2n1
InChIInChI=1S/C19H22N6O3S/c1-5-20-19(29)25-15-7-6-12-18(23-15)24-16(10-21-12)22-11-8-13(26-2)17(28-4)14(9-11)27-3/h6-10H,5H2,1-4H3,(H3,20,22,23,24,25,29)
InChIKeyYJGOOHUUMIONLF-UHFFFAOYSA-N
XLogP3.10
TPSA102.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 1-ethyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea?
The IUPAC name of 1-ethyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea (CID 25151705) is 1-ethyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea.
What is the SMILES notation for 1-ethyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea?
The canonical SMILES for 1-ethyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea is CCNC(=S)Nc1ccc2ncc(Nc3cc(OC)c(OC)c(OC)c3)nc2n1.
What is the InChIKey of 1-ethyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea?
The InChIKey is YJGOOHUUMIONLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S/c1-5-20-19(29)25-15-7-6-12-18(23-15)24-16(10-21-12)22-11-8-13(26-2)17(28-4)14(9-11)27-3/h6-10H,5H2,1-4H3,(H3,20,22,23,24,25,29).
What are the key properties of 1-ethyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea?
1-ethyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea has a molecular weight of 414.49 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(3,4,5-trimethoxyanilino)pyrido[2,3-b]pyrazin-6-yl]thiourea is sourced from PubChem (CID 25151705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).