3,5-dichloro-4-[(6-methylidene-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]aniline;ethane

C16H21Cl2N3S — CID 143395627

IUPAC3,5-dichloro-4-[(6-methylidene-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]aniline;ethane
SMILESC=C1NN=C(Sc2c(Cl)cc(N)cc2Cl)C=C1C(C)C.CC
InChIInChI=1S/C14H15Cl2N3S.C2H6/c1-7(2)10-6-13(19-18-8(10)3)20-14-11(15)4-9(17)5-12(14)16;1-2/h4-7,18H,3,17H2,1-2H3;1-2H3
InChIKeyHMYRJXHELZGHKC-UHFFFAOYSA-N
MW358.34 g/mol
LogP5.71
Rot. Bonds2

About 3,5-dichloro-4-[(6-methylidene-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]aniline;ethane

3,5-dichloro-4-[(6-methylidene-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]aniline;ethane (PubChem CID 143395627) has the molecular formula C16H21Cl2N3S and a molecular weight of 358.34 g/mol. Its IUPAC name is 3,5-dichloro-4-[(6-methylidene-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]aniline;ethane.

Molecular Properties

Compound Name3,5-dichloro-4-[(6-methylidene-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]aniline;ethane
PubChem CID143395627
Molecular FormulaC16H21Cl2N3S
Molecular Weight358.34 g/mol
Exact Mass357.08
IUPAC Name3,5-dichloro-4-[(6-methylidene-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]aniline;ethane
SMILESC=C1NN=C(Sc2c(Cl)cc(N)cc2Cl)C=C1C(C)C.CC
InChIInChI=1S/C14H15Cl2N3S.C2H6/c1-7(2)10-6-13(19-18-8(10)3)20-14-11(15)4-9(17)5-12(14)16;1-2/h4-7,18H,3,17H2,1-2H3;1-2H3
InChIKeyHMYRJXHELZGHKC-UHFFFAOYSA-N
XLogP5.71
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.34
LogP ≤ 55.71
H-Bond Donors ≤ 52
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-methylidene-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]aniline;ethane?
The IUPAC name of 3,5-dichloro-4-[(6-methylidene-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]aniline;ethane (CID 143395627) is 3,5-dichloro-4-[(6-methylidene-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]aniline;ethane.
What is the SMILES notation for 3,5-dichloro-4-[(6-methylidene-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]aniline;ethane?
The canonical SMILES for 3,5-dichloro-4-[(6-methylidene-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]aniline;ethane is C=C1NN=C(Sc2c(Cl)cc(N)cc2Cl)C=C1C(C)C.CC.
What is the InChIKey of 3,5-dichloro-4-[(6-methylidene-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]aniline;ethane?
The InChIKey is HMYRJXHELZGHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3S.C2H6/c1-7(2)10-6-13(19-18-8(10)3)20-14-11(15)4-9(17)5-12(14)16;1-2/h4-7,18H,3,17H2,1-2H3;1-2H3.
What are the key properties of 3,5-dichloro-4-[(6-methylidene-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]aniline;ethane?
3,5-dichloro-4-[(6-methylidene-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]aniline;ethane has a molecular weight of 358.34 g/mol, XLogP of 5.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[(6-methylidene-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]aniline;ethane is sourced from PubChem (CID 143395627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).