2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylanilino]acetonitrile

C16H16Cl2N4OS — CID 146402647

IUPAC2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylanilino]acetonitrile
SMILESCC(C)c1cc(Sc2c(Cl)cc(NCC#N)cc2Cl)nn(C)c1=O
InChIInChI=1S/C16H16Cl2N4OS/c1-9(2)11-8-14(21-22(3)16(11)23)24-15-12(17)6-10(7-13(15)18)20-5-4-19/h6-9,20H,5H2,1-3H3
InChIKeyYZABRFWTXVCIEK-UHFFFAOYSA-N
MW383.30 g/mol
LogP4.30
Rot. Bonds5

About 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylanilino]acetonitrile

2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylanilino]acetonitrile (PubChem CID 146402647) has the molecular formula C16H16Cl2N4OS and a molecular weight of 383.30 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylanilino]acetonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylanilino]acetonitrile
PubChem CID146402647
Molecular FormulaC16H16Cl2N4OS
Molecular Weight383.30 g/mol
Exact Mass382.04
IUPAC Name2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylanilino]acetonitrile
SMILESCC(C)c1cc(Sc2c(Cl)cc(NCC#N)cc2Cl)nn(C)c1=O
InChIInChI=1S/C16H16Cl2N4OS/c1-9(2)11-8-14(21-22(3)16(11)23)24-15-12(17)6-10(7-13(15)18)20-5-4-19/h6-9,20H,5H2,1-3H3
InChIKeyYZABRFWTXVCIEK-UHFFFAOYSA-N
XLogP4.30
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylanilino]acetonitrile?
The IUPAC name of 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylanilino]acetonitrile (CID 146402647) is 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylanilino]acetonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylanilino]acetonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylanilino]acetonitrile is CC(C)c1cc(Sc2c(Cl)cc(NCC#N)cc2Cl)nn(C)c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylanilino]acetonitrile?
The InChIKey is YZABRFWTXVCIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4OS/c1-9(2)11-8-14(21-22(3)16(11)23)24-15-12(17)6-10(7-13(15)18)20-5-4-19/h6-9,20H,5H2,1-3H3.
What are the key properties of 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylanilino]acetonitrile?
2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylanilino]acetonitrile has a molecular weight of 383.30 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylanilino]acetonitrile is sourced from PubChem (CID 146402647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).