3,5-dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylaniline;ethane

C18H27Cl2N3S — CID 143395619

IUPAC3,5-dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylaniline;ethane
SMILESCC.CC.Cc1nnc(Sc2c(Cl)cc(N)cc2Cl)cc1C(C)C
InChIInChI=1S/C14H15Cl2N3S.2C2H6/c1-7(2)10-6-13(19-18-8(10)3)20-14-11(15)4-9(17)5-12(14)16;2*1-2/h4-7H,17H2,1-3H3;2*1-2H3
InChIKeyHWVNSFCQDBXVEA-UHFFFAOYSA-N
MW388.41 g/mol
LogP7.00
Rot. Bonds3

About 3,5-dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylaniline;ethane

3,5-dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylaniline;ethane (PubChem CID 143395619) has the molecular formula C18H27Cl2N3S and a molecular weight of 388.41 g/mol. Its IUPAC name is 3,5-dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylaniline;ethane.

Molecular Properties

Compound Name3,5-dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylaniline;ethane
PubChem CID143395619
Molecular FormulaC18H27Cl2N3S
Molecular Weight388.41 g/mol
Exact Mass387.13
IUPAC Name3,5-dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylaniline;ethane
SMILESCC.CC.Cc1nnc(Sc2c(Cl)cc(N)cc2Cl)cc1C(C)C
InChIInChI=1S/C14H15Cl2N3S.2C2H6/c1-7(2)10-6-13(19-18-8(10)3)20-14-11(15)4-9(17)5-12(14)16;2*1-2/h4-7H,17H2,1-3H3;2*1-2H3
InChIKeyHWVNSFCQDBXVEA-UHFFFAOYSA-N
XLogP7.00
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.41
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylaniline;ethane?
The IUPAC name of 3,5-dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylaniline;ethane (CID 143395619) is 3,5-dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylaniline;ethane.
What is the SMILES notation for 3,5-dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylaniline;ethane?
The canonical SMILES for 3,5-dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylaniline;ethane is CC.CC.Cc1nnc(Sc2c(Cl)cc(N)cc2Cl)cc1C(C)C.
What is the InChIKey of 3,5-dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylaniline;ethane?
The InChIKey is HWVNSFCQDBXVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3S.2C2H6/c1-7(2)10-6-13(19-18-8(10)3)20-14-11(15)4-9(17)5-12(14)16;2*1-2/h4-7H,17H2,1-3H3;2*1-2H3.
What are the key properties of 3,5-dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylaniline;ethane?
3,5-dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylaniline;ethane has a molecular weight of 388.41 g/mol, XLogP of 7.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylaniline;ethane is sourced from PubChem (CID 143395619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).