ethane;pyridin-4-yl 3-methyl-2-(N'-methylcarbamimidoyl)but-2-enimidothioate

C14H22N4S — CID 143946121

IUPACethane;pyridin-4-yl 3-methyl-2-(N'-methylcarbamimidoyl)but-2-enimidothioate
SMILESCC.[H]/N=C(/Sc1ccncc1)C(=C(C)C)/C(N)=N/C
InChIInChI=1S/C12H16N4S.C2H6/c1-8(2)10(11(13)15-3)12(14)17-9-4-6-16-7-5-9;1-2/h4-7,14H,1-3H3,(H2,13,15);1-2H3/b14-12+;
InChIKeyXUVQPNPGOWUJPD-UNGNXWFZSA-N
MW278.43 g/mol
LogP3.50
Rot. Bonds3

About ethane;pyridin-4-yl 3-methyl-2-(N'-methylcarbamimidoyl)but-2-enimidothioate

ethane;pyridin-4-yl 3-methyl-2-(N'-methylcarbamimidoyl)but-2-enimidothioate (PubChem CID 143946121) has the molecular formula C14H22N4S and a molecular weight of 278.43 g/mol. Its IUPAC name is ethane;pyridin-4-yl 3-methyl-2-(N'-methylcarbamimidoyl)but-2-enimidothioate.

Molecular Properties

Compound Nameethane;pyridin-4-yl 3-methyl-2-(N'-methylcarbamimidoyl)but-2-enimidothioate
PubChem CID143946121
Molecular FormulaC14H22N4S
Molecular Weight278.43 g/mol
Exact Mass278.16
IUPAC Nameethane;pyridin-4-yl 3-methyl-2-(N'-methylcarbamimidoyl)but-2-enimidothioate
SMILESCC.[H]/N=C(/Sc1ccncc1)C(=C(C)C)/C(N)=N/C
InChIInChI=1S/C12H16N4S.C2H6/c1-8(2)10(11(13)15-3)12(14)17-9-4-6-16-7-5-9;1-2/h4-7,14H,1-3H3,(H2,13,15);1-2H3/b14-12+;
InChIKeyXUVQPNPGOWUJPD-UNGNXWFZSA-N
XLogP3.50
TPSA75.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.43
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

phenyl 2-oxopropanimidothioate
CID 91715489
N'-(chloromethyl)methanimidamide;(1Z,3E,5E)-2,6-dichloro-N-methyl-1-pyridin-4-ylsulfanylhepta-1,3,5-trien-4-amine;ethane;ethanimine
CID 142269251
2-pyridin-4-ylethanimidamide
CID 5078674
2-chloro-3-methylimino-1-pyridin-4-ylbut-1-en-1-amine
CID 163673162
(4-methylphenyl) carbamimidothioate;hydrochloride
CID 167442713
2-(pyridin-4-ylmethyl)guanidine;tetrahydrochloride
CID 23471478
N'-[(Z)-[amino(pyridin-4-yl)methylidene]amino]pyridine-4-carboximidamide
CID 172958470
3-[methyl(pyridin-4-yl)amino]butanimidamide
CID 63224751
(Z)-4-imino-4-(4-methylphenyl)-3-pyridin-4-ylbut-2-en-2-amine
CID 143044800
2-imino-2-[6-(1-imino-3-methylbut-2-en-2-yl)-4-methyl-3-pyridinyl]-N'-methylethanimidamide
CID 165125760
(Z)-3-imino-1,3-dipyridin-4-ylprop-1-en-1-amine
CID 118228085
3-[4-(pyridin-4-ylmethyl)anilino]propanimidamide
CID 83967871

Frequently Asked Questions

What is the IUPAC name of ethane;pyridin-4-yl 3-methyl-2-(N'-methylcarbamimidoyl)but-2-enimidothioate?
The IUPAC name of ethane;pyridin-4-yl 3-methyl-2-(N'-methylcarbamimidoyl)but-2-enimidothioate (CID 143946121) is ethane;pyridin-4-yl 3-methyl-2-(N'-methylcarbamimidoyl)but-2-enimidothioate.
What is the SMILES notation for ethane;pyridin-4-yl 3-methyl-2-(N'-methylcarbamimidoyl)but-2-enimidothioate?
The canonical SMILES for ethane;pyridin-4-yl 3-methyl-2-(N'-methylcarbamimidoyl)but-2-enimidothioate is CC.[H]/N=C(/Sc1ccncc1)C(=C(C)C)/C(N)=N/C.
What is the InChIKey of ethane;pyridin-4-yl 3-methyl-2-(N'-methylcarbamimidoyl)but-2-enimidothioate?
The InChIKey is XUVQPNPGOWUJPD-UNGNXWFZSA-N. The full InChI is InChI=1S/C12H16N4S.C2H6/c1-8(2)10(11(13)15-3)12(14)17-9-4-6-16-7-5-9;1-2/h4-7,14H,1-3H3,(H2,13,15);1-2H3/b14-12+;.
What are the key properties of ethane;pyridin-4-yl 3-methyl-2-(N'-methylcarbamimidoyl)but-2-enimidothioate?
ethane;pyridin-4-yl 3-methyl-2-(N'-methylcarbamimidoyl)but-2-enimidothioate has a molecular weight of 278.43 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;pyridin-4-yl 3-methyl-2-(N'-methylcarbamimidoyl)but-2-enimidothioate is sourced from PubChem (CID 143946121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).