3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]-propan-2-ylamino]propanethioamide

C14H24N4OS — CID 62939107

IUPAC3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]-propan-2-ylamino]propanethioamide
SMILESCC(C)Cn1ccnc(N(CCC(N)=S)C(C)C)c1=O
InChIInChI=1S/C14H24N4OS/c1-10(2)9-17-8-6-16-13(14(17)19)18(11(3)4)7-5-12(15)20/h6,8,10-11H,5,7,9H2,1-4H3,(H2,15,20)
InChIKeyPBIFTKHFYAGDTQ-UHFFFAOYSA-N
MW296.44 g/mol
LogP1.79
Rot. Bonds7

About 3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]-propan-2-ylamino]propanethioamide

3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]-propan-2-ylamino]propanethioamide (PubChem CID 62939107) has the molecular formula C14H24N4OS and a molecular weight of 296.44 g/mol. Its IUPAC name is 3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]-propan-2-ylamino]propanethioamide.

Molecular Properties

Compound Name3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]-propan-2-ylamino]propanethioamide
PubChem CID62939107
Molecular FormulaC14H24N4OS
Molecular Weight296.44 g/mol
Exact Mass296.17
IUPAC Name3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]-propan-2-ylamino]propanethioamide
SMILESCC(C)Cn1ccnc(N(CCC(N)=S)C(C)C)c1=O
InChIInChI=1S/C14H24N4OS/c1-10(2)9-17-8-6-16-13(14(17)19)18(11(3)4)7-5-12(15)20/h6,8,10-11H,5,7,9H2,1-4H3,(H2,15,20)
InChIKeyPBIFTKHFYAGDTQ-UHFFFAOYSA-N
XLogP1.79
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-ethyl-3-oxopyrazin-2-yl)-propan-2-ylamino]propanimidamide
CID 62938598
3-[2-bromoethyl(pentan-3-yl)amino]-1-(2-methylpropyl)pyrazin-2-one
CID 80679831
3-[2-bromoethyl(methyl)amino]-1-(2-methylpropyl)pyrazin-2-one
CID 80676762
3-[(4-tert-butyl-3-oxopyrazin-2-yl)-propan-2-ylamino]propanimidamide
CID 62938766
3-[2-aminoethyl(butyl)amino]-1-(2-methylpropyl)pyrazin-2-one
CID 62928195
2-[tert-butyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]acetic acid
CID 79268738
3-[ethyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanenitrile
CID 62938750
methyl 2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]-propylamino]acetate
CID 62927824
3-[2-methoxyethyl-(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanethioamide
CID 63285373
3-[2-chloroethyl(cyclobutyl)amino]-1-(2-methylpropyl)pyrazin-2-one
CID 102871723
3-[2-chloroethyl(cyclopentyl)amino]-1-(2-methylpropyl)pyrazin-2-one
CID 63388884
3-[methyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]butanenitrile
CID 63228649

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]-propan-2-ylamino]propanethioamide?
The IUPAC name of 3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]-propan-2-ylamino]propanethioamide (CID 62939107) is 3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]-propan-2-ylamino]propanethioamide.
What is the SMILES notation for 3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]-propan-2-ylamino]propanethioamide?
The canonical SMILES for 3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]-propan-2-ylamino]propanethioamide is CC(C)Cn1ccnc(N(CCC(N)=S)C(C)C)c1=O.
What is the InChIKey of 3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]-propan-2-ylamino]propanethioamide?
The InChIKey is PBIFTKHFYAGDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4OS/c1-10(2)9-17-8-6-16-13(14(17)19)18(11(3)4)7-5-12(15)20/h6,8,10-11H,5,7,9H2,1-4H3,(H2,15,20).
What are the key properties of 3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]-propan-2-ylamino]propanethioamide?
3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]-propan-2-ylamino]propanethioamide has a molecular weight of 296.44 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]-propan-2-ylamino]propanethioamide is sourced from PubChem (CID 62939107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).