3-[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]propanamide

C16H18N8OS — CID 88993990

IUPAC3-[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]propanamide
SMILESCCNC(=S)Nc1ccc2ncc(-c3cnn(CCC(N)=O)c3)nc2n1
InChIInChI=1S/C16H18N8OS/c1-2-18-16(26)23-14-4-3-11-15(22-14)21-12(8-19-11)10-7-20-24(9-10)6-5-13(17)25/h3-4,7-9H,2,5-6H2,1H3,(H2,17,25)(H2,18,21,22,23,26)
InChIKeyXNEZRPXOBYDLKK-UHFFFAOYSA-N
MW370.44 g/mol
LogP1.07
Rot. Bonds6

About 3-[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]propanamide

3-[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]propanamide (PubChem CID 88993990) has the molecular formula C16H18N8OS and a molecular weight of 370.44 g/mol. Its IUPAC name is 3-[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]propanamide.

Molecular Properties

Compound Name3-[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]propanamide
PubChem CID88993990
Molecular FormulaC16H18N8OS
Molecular Weight370.44 g/mol
Exact Mass370.13
IUPAC Name3-[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]propanamide
SMILESCCNC(=S)Nc1ccc2ncc(-c3cnn(CCC(N)=O)c3)nc2n1
InChIInChI=1S/C16H18N8OS/c1-2-18-16(26)23-14-4-3-11-15(22-14)21-12(8-19-11)10-7-20-24(9-10)6-5-13(17)25/h3-4,7-9H,2,5-6H2,1H3,(H2,17,25)(H2,18,21,22,23,26)
InChIKeyXNEZRPXOBYDLKK-UHFFFAOYSA-N
XLogP1.07
TPSA123.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]propanamide?
The IUPAC name of 3-[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]propanamide (CID 88993990) is 3-[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]propanamide.
What is the SMILES notation for 3-[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]propanamide?
The canonical SMILES for 3-[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]propanamide is CCNC(=S)Nc1ccc2ncc(-c3cnn(CCC(N)=O)c3)nc2n1.
What is the InChIKey of 3-[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]propanamide?
The InChIKey is XNEZRPXOBYDLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8OS/c1-2-18-16(26)23-14-4-3-11-15(22-14)21-12(8-19-11)10-7-20-24(9-10)6-5-13(17)25/h3-4,7-9H,2,5-6H2,1H3,(H2,17,25)(H2,18,21,22,23,26).
What are the key properties of 3-[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]propanamide?
3-[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]propanamide has a molecular weight of 370.44 g/mol, XLogP of 1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]propanamide is sourced from PubChem (CID 88993990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).