N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide;molecular hydrogen

C17H18N4O2S — CID 153363159

IUPACN-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide;molecular hydrogen
SMILESCOc1ccc(-c2cnc(C(=O)NC3CC(N=C=S)C3)cn2)cc1.[H][H]
InChIInChI=1S/C17H16N4O2S.H2/c1-23-14-4-2-11(3-5-14)15-8-19-16(9-18-15)17(22)21-13-6-12(7-13)20-10-24;/h2-5,8-9,12-13H,6-7H2,1H3,(H,21,22);1H
InChIKeyNLISXQAJLMUBRV-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.76
Rot. Bonds5

About N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide;molecular hydrogen

N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide;molecular hydrogen (PubChem CID 153363159) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide;molecular hydrogen
PubChem CID153363159
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC NameN-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide;molecular hydrogen
SMILESCOc1ccc(-c2cnc(C(=O)NC3CC(N=C=S)C3)cn2)cc1.[H][H]
InChIInChI=1S/C17H16N4O2S.H2/c1-23-14-4-2-11(3-5-14)15-8-19-16(9-18-15)17(22)21-13-6-12(7-13)20-10-24;/h2-5,8-9,12-13H,6-7H2,1H3,(H,21,22);1H
InChIKeyNLISXQAJLMUBRV-UHFFFAOYSA-N
XLogP2.76
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)cyclobutane-1-carboxamide;molecular hydrogen
CID 153363145
(E)-N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)prop-2-enamide;molecular hydrogen
CID 153363158
N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenoxy)propanamide
CID 146249092
methyl 5-(4-methoxyphenyl)pyrazine-2-carboxylate
CID 91754327
N-(3-isothiocyanatocyclobutyl)-3-(4-methoxyphenyl)cyclobutane-1-carboxamide
CID 146236598
N-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-7-methoxyisoquinoline-3-carboxamide
CID 166303230
2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]-5-(4-methoxyphenyl)pyridine
CID 146236583
5-[(3-methylcyclobutyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120689052
N-cyclopropyl-5-[(4-methoxyphenyl)methylamino]pyridine-2-carboxamide
CID 109179866
N-cyclopentyl-5-(4-methoxyanilino)pyridine-2-carboxamide
CID 109182280
N-cycloheptyl-6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
CID 42270576
N-(1,1-dioxothiolan-3-yl)-5-[2-(4-methoxyphenyl)ethylamino]pyrazine-2-carboxamide
CID 109284908

Frequently Asked Questions

What is the IUPAC name of N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide;molecular hydrogen?
The IUPAC name of N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide;molecular hydrogen (CID 153363159) is N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide;molecular hydrogen.
What is the SMILES notation for N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide;molecular hydrogen?
The canonical SMILES for N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide;molecular hydrogen is COc1ccc(-c2cnc(C(=O)NC3CC(N=C=S)C3)cn2)cc1.[H][H].
What is the InChIKey of N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide;molecular hydrogen?
The InChIKey is NLISXQAJLMUBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S.H2/c1-23-14-4-2-11(3-5-14)15-8-19-16(9-18-15)17(22)21-13-6-12(7-13)20-10-24;/h2-5,8-9,12-13H,6-7H2,1H3,(H,21,22);1H.
What are the key properties of N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide;molecular hydrogen?
N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide;molecular hydrogen has a molecular weight of 342.42 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-isothiocyanatocyclobutyl)-5-(4-methoxyphenyl)pyrazine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 153363159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).