3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate

C23H35N5O5S — CID 158702622

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate
SMILESO.[H]/N=C(\O/C(CCNC(=O)OC(C)(C)C)=N/[H])c1nc(-c2ccc(S(=O)C(C)C)cc2)cnc1C.[H][H]
InChIInChI=1S/C23H31N5O4S.H2O.H2/c1-14(2)33(30)17-9-7-16(8-10-17)18-13-27-15(3)20(28-18)21(25)31-19(24)11-12-26-22(29)32-23(4,5)6;;/h7-10,13-14,24-25H,11-12H2,1-6H3,(H,26,29);1H2;1H/b24-19+,25-21-;;
InChIKeyYKINLOCDXPPXGP-HVJKOYFKSA-N
MW493.63 g/mol
LogP3.62
Rot. Bonds7

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate

3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate (PubChem CID 158702622) has the molecular formula C23H35N5O5S and a molecular weight of 493.63 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate
PubChem CID158702622
Molecular FormulaC23H35N5O5S
Molecular Weight493.63 g/mol
Exact Mass493.24
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate
SMILESO.[H]/N=C(\O/C(CCNC(=O)OC(C)(C)C)=N/[H])c1nc(-c2ccc(S(=O)C(C)C)cc2)cnc1C.[H][H]
InChIInChI=1S/C23H31N5O4S.H2O.H2/c1-14(2)33(30)17-9-7-16(8-10-17)18-13-27-15(3)20(28-18)21(25)31-19(24)11-12-26-22(29)32-23(4,5)6;;/h7-10,13-14,24-25H,11-12H2,1-6H3,(H,26,29);1H2;1H/b24-19+,25-21-;;
InChIKeyYKINLOCDXPPXGP-HVJKOYFKSA-N
XLogP3.62
TPSA169.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-amino-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate
CID 159322347
[2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]-3-methylpyrazine-2-carboximidate;molecular hydrogen;hydrate
CID 158040198
methyl 2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
CID 145406631
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate
CID 89216603
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidothioate
CID 12715856
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
tert-butyl N-[2-[(2,6-dimethyl-3-pyridinyl)oxy]ethyl]carbamate;ethane
CID 142077539
tert-butyl N-[4-[[3-imino-4-(2-methylpropanimidoyl)quinoxalin-2-yl]amino]butyl]carbamate;molecular hydrogen
CID 142406546
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8735244
tert-butyl N-[[4-[[[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carbonyl]amino]carbamoyl]phenyl]methyl]carbamate
CID 59471855
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate (CID 158702622) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate is O.[H]/N=C(\O/C(CCNC(=O)OC(C)(C)C)=N/[H])c1nc(-c2ccc(S(=O)C(C)C)cc2)cnc1C.[H][H].
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate?
The InChIKey is YKINLOCDXPPXGP-HVJKOYFKSA-N. The full InChI is InChI=1S/C23H31N5O4S.H2O.H2/c1-14(2)33(30)17-9-7-16(8-10-17)18-13-27-15(3)20(28-18)21(25)31-19(24)11-12-26-22(29)32-23(4,5)6;;/h7-10,13-14,24-25H,11-12H2,1-6H3,(H,26,29);1H2;1H/b24-19+,25-21-;;.
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate?
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate has a molecular weight of 493.63 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidoyl 3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazine-2-carboximidate;molecular hydrogen;hydrate is sourced from PubChem (CID 158702622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).