N-[4-[[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]methyl]phenyl]methanimine oxide

C21H20N8OS — CID 163437076

IUPACN-[4-[[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]methyl]phenyl]methanimine oxide
SMILESC=[N+]([O-])c1ccc(Cn2cc(-c3cnc4ccc(NC(=S)NCC)nc4n3)cn2)cc1
InChIInChI=1S/C21H20N8OS/c1-3-22-21(31)27-19-9-8-17-20(26-19)25-18(11-23-17)15-10-24-29(13-15)12-14-4-6-16(7-5-14)28(2)30/h4-11,13H,2-3,12H2,1H3,(H2,22,25,26,27,31)
InChIKeyAVKNPSKLBPQAQA-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.09
Rot. Bonds6

About N-[4-[[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]methyl]phenyl]methanimine oxide

N-[4-[[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]methyl]phenyl]methanimine oxide (PubChem CID 163437076) has the molecular formula C21H20N8OS and a molecular weight of 432.51 g/mol. Its IUPAC name is N-[4-[[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]methyl]phenyl]methanimine oxide.

Molecular Properties

Compound NameN-[4-[[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]methyl]phenyl]methanimine oxide
PubChem CID163437076
Molecular FormulaC21H20N8OS
Molecular Weight432.51 g/mol
Exact Mass432.15
IUPAC NameN-[4-[[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]methyl]phenyl]methanimine oxide
SMILESC=[N+]([O-])c1ccc(Cn2cc(-c3cnc4ccc(NC(=S)NCC)nc4n3)cn2)cc1
InChIInChI=1S/C21H20N8OS/c1-3-22-21(31)27-19-9-8-17-20(26-19)25-18(11-23-17)15-10-24-29(13-15)12-14-4-6-16(7-5-14)28(2)30/h4-11,13H,2-3,12H2,1H3,(H2,22,25,26,27,31)
InChIKeyAVKNPSKLBPQAQA-UHFFFAOYSA-N
XLogP3.09
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[3-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]thiourea
CID 88993956
3-[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]propanamide
CID 88993990
1-[3-(1-benzylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-3-(2,2-dimethoxyethyl)thiourea
CID 66556769
1-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea
CID 88994009
1-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(2,2,2-trifluoroethyl)thiourea
CID 66556266
1-ethyl-3-[3-(3H-pyrrol-2-yl)pyrido[2,3-b]pyrazin-6-yl]thiourea
CID 158662977
1-ethyl-3-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea
CID 88992754
1-ethyl-3-[3-[1-[2-(2-hydroxyethoxy)ethyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]urea
CID 66556950
1-[3-(2-amino-6-chloro-4-nitroanilino)pyrido[2,3-b]pyrazin-6-yl]-3-ethylthiourea
CID 89223985
1-[3-(1-methylimidazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-3-pentylthiourea
CID 88993879
1-ethyl-3-[3-[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea
CID 88992691
1-[3-(3-hydroxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea
CID 11233010

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]methyl]phenyl]methanimine oxide?
The IUPAC name of N-[4-[[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]methyl]phenyl]methanimine oxide (CID 163437076) is N-[4-[[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]methyl]phenyl]methanimine oxide.
What is the SMILES notation for N-[4-[[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]methyl]phenyl]methanimine oxide?
The canonical SMILES for N-[4-[[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]methyl]phenyl]methanimine oxide is C=[N+]([O-])c1ccc(Cn2cc(-c3cnc4ccc(NC(=S)NCC)nc4n3)cn2)cc1.
What is the InChIKey of N-[4-[[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]methyl]phenyl]methanimine oxide?
The InChIKey is AVKNPSKLBPQAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8OS/c1-3-22-21(31)27-19-9-8-17-20(26-19)25-18(11-23-17)15-10-24-29(13-15)12-14-4-6-16(7-5-14)28(2)30/h4-11,13H,2-3,12H2,1H3,(H2,22,25,26,27,31).
What are the key properties of N-[4-[[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]methyl]phenyl]methanimine oxide?
N-[4-[[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]methyl]phenyl]methanimine oxide has a molecular weight of 432.51 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]methyl]phenyl]methanimine oxide is sourced from PubChem (CID 163437076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).