3-amino-N-(2-amino-2-sulfanylideneethyl)-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxamide

C16H19N5O3S2 — CID 159357860

IUPAC3-amino-N-(2-amino-2-sulfanylideneethyl)-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)NCC(N)=S)n2)cc1
InChIInChI=1S/C16H19N5O3S2/c1-9(2)26(23,24)11-5-3-10(4-6-11)12-7-19-15(18)14(21-12)16(22)20-8-13(17)25/h3-7,9H,8H2,1-2H3,(H2,17,25)(H2,18,19)(H,20,22)
InChIKeySGFLHRWDVIQXCA-UHFFFAOYSA-N
MW393.49 g/mol
LogP0.92
Rot. Bonds6

About 3-amino-N-(2-amino-2-sulfanylideneethyl)-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxamide

3-amino-N-(2-amino-2-sulfanylideneethyl)-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxamide (PubChem CID 159357860) has the molecular formula C16H19N5O3S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-amino-N-(2-amino-2-sulfanylideneethyl)-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(2-amino-2-sulfanylideneethyl)-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxamide
PubChem CID159357860
Molecular FormulaC16H19N5O3S2
Molecular Weight393.49 g/mol
Exact Mass393.09
IUPAC Name3-amino-N-(2-amino-2-sulfanylideneethyl)-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)NCC(N)=S)n2)cc1
InChIInChI=1S/C16H19N5O3S2/c1-9(2)26(23,24)11-5-3-10(4-6-11)12-7-19-15(18)14(21-12)16(22)20-8-13(17)25/h3-7,9H,8H2,1-2H3,(H2,17,25)(H2,18,19)(H,20,22)
InChIKeySGFLHRWDVIQXCA-UHFFFAOYSA-N
XLogP0.92
TPSA141.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(2-amino-2-sulfanylideneethyl)-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxylic acid;5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate
CID 159357859
tert-butyl N-[[4-[2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]acetyl]phenyl]methyl]carbamate
CID 159416198
tert-butyl N-[[4-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamoyl]phenyl]methyl]carbamate
CID 59471855
benzyl (2R)-2-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamothioylcarbamoyl]piperidine-1-carboxylate
CID 91292172
(1R)-2-[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]amino]-1-phenylethanol
CID 54597160
[4-[(2-methoxyethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate
CID 122648074
3-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;molecular hydrogen
CID 157338818
3-amino-N-cyclohexyl-6-(4-methylsulfonylphenyl)pyrazine-2-carboxamide
CID 52937662
3-amino-N-[4-(2-hydroxyprop-2-enylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 159494311
3-amino-6-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)pyrazine-2-carboxamide
CID 130206353
3-(5-phenyl-1,3,4-oxadiazol-2-yl)-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
CID 59472018
3-amino-N-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide
CID 10367481

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-amino-2-sulfanylideneethyl)-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-(2-amino-2-sulfanylideneethyl)-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxamide (CID 159357860) is 3-amino-N-(2-amino-2-sulfanylideneethyl)-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-(2-amino-2-sulfanylideneethyl)-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-(2-amino-2-sulfanylideneethyl)-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxamide is CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)NCC(N)=S)n2)cc1.
What is the InChIKey of 3-amino-N-(2-amino-2-sulfanylideneethyl)-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxamide?
The InChIKey is SGFLHRWDVIQXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S2/c1-9(2)26(23,24)11-5-3-10(4-6-11)12-7-19-15(18)14(21-12)16(22)20-8-13(17)25/h3-7,9H,8H2,1-2H3,(H2,17,25)(H2,18,19)(H,20,22).
What are the key properties of 3-amino-N-(2-amino-2-sulfanylideneethyl)-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxamide?
3-amino-N-(2-amino-2-sulfanylideneethyl)-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-amino-2-sulfanylideneethyl)-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 159357860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).