4-[N-[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile

C19H14Cl2N4S — CID 23877651

IUPAC4-[N-[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile
SMILESC/N=c1\scc(-c2ccc(Cl)cc2Cl)n1N=C(C)c1ccc(C#N)cc1
InChIInChI=1S/C19H14Cl2N4S/c1-12(14-5-3-13(10-22)4-6-14)24-25-18(11-26-19(25)23-2)16-8-7-15(20)9-17(16)21/h3-9,11H,1-2H3/b23-19-,24-12?
InChIKeyPQMBZHNYIVJTDK-POQGTQOWSA-N
MW401.32 g/mol
LogP5.20
Rot. Bonds3

About 4-[N-[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile

4-[N-[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile (PubChem CID 23877651) has the molecular formula C19H14Cl2N4S and a molecular weight of 401.32 g/mol. Its IUPAC name is 4-[N-[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile.

Molecular Properties

Compound Name4-[N-[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile
PubChem CID23877651
Molecular FormulaC19H14Cl2N4S
Molecular Weight401.32 g/mol
Exact Mass400.03
IUPAC Name4-[N-[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile
SMILESC/N=c1\scc(-c2ccc(Cl)cc2Cl)n1N=C(C)c1ccc(C#N)cc1
InChIInChI=1S/C19H14Cl2N4S/c1-12(14-5-3-13(10-22)4-6-14)24-25-18(11-26-19(25)23-2)16-8-7-15(20)9-17(16)21/h3-9,11H,1-2H3/b23-19-,24-12?
InChIKeyPQMBZHNYIVJTDK-POQGTQOWSA-N
XLogP5.20
TPSA53.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.32
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[N-[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile?
The IUPAC name of 4-[N-[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile (CID 23877651) is 4-[N-[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile.
What is the SMILES notation for 4-[N-[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile?
The canonical SMILES for 4-[N-[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile is C/N=c1\scc(-c2ccc(Cl)cc2Cl)n1N=C(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[N-[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile?
The InChIKey is PQMBZHNYIVJTDK-POQGTQOWSA-N. The full InChI is InChI=1S/C19H14Cl2N4S/c1-12(14-5-3-13(10-22)4-6-14)24-25-18(11-26-19(25)23-2)16-8-7-15(20)9-17(16)21/h3-9,11H,1-2H3/b23-19-,24-12?.
What are the key properties of 4-[N-[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile?
4-[N-[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile has a molecular weight of 401.32 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile is sourced from PubChem (CID 23877651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).