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

C14H15Cl2N3S — CID 143395628

IUPAC3,5-dichloro-4-[(6-methylidene-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]aniline
SMILESC=C1NN=C(Sc2c(Cl)cc(N)cc2Cl)C=C1C(C)C
InChIInChI=1S/C14H15Cl2N3S/c1-7(2)10-6-13(19-18-8(10)3)20-14-11(15)4-9(17)5-12(14)16/h4-7,18H,3,17H2,1-2H3
InChIKeyPFCIWDPFDYIQPM-UHFFFAOYSA-N
MW328.27 g/mol
LogP4.68
Rot. Bonds2

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

3,5-dichloro-4-[(6-methylidene-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]aniline (PubChem CID 143395628) has the molecular formula C14H15Cl2N3S and a molecular weight of 328.27 g/mol. Its IUPAC name is 3,5-dichloro-4-[(6-methylidene-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]aniline.

Molecular Properties

Compound Name3,5-dichloro-4-[(6-methylidene-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]aniline
PubChem CID143395628
Molecular FormulaC14H15Cl2N3S
Molecular Weight328.27 g/mol
Exact Mass327.04
IUPAC Name3,5-dichloro-4-[(6-methylidene-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]aniline
SMILESC=C1NN=C(Sc2c(Cl)cc(N)cc2Cl)C=C1C(C)C
InChIInChI=1S/C14H15Cl2N3S/c1-7(2)10-6-13(19-18-8(10)3)20-14-11(15)4-9(17)5-12(14)16/h4-7,18H,3,17H2,1-2H3
InChIKeyPFCIWDPFDYIQPM-UHFFFAOYSA-N
XLogP4.68
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 54.68
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?
The IUPAC name of 3,5-dichloro-4-[(6-methylidene-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]aniline (CID 143395628) is 3,5-dichloro-4-[(6-methylidene-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]aniline.
What is the SMILES notation for 3,5-dichloro-4-[(6-methylidene-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]aniline?
The canonical SMILES for 3,5-dichloro-4-[(6-methylidene-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]aniline is C=C1NN=C(Sc2c(Cl)cc(N)cc2Cl)C=C1C(C)C.
What is the InChIKey of 3,5-dichloro-4-[(6-methylidene-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]aniline?
The InChIKey is PFCIWDPFDYIQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3S/c1-7(2)10-6-13(19-18-8(10)3)20-14-11(15)4-9(17)5-12(14)16/h4-7,18H,3,17H2,1-2H3.
What are the key properties of 3,5-dichloro-4-[(6-methylidene-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]aniline?
3,5-dichloro-4-[(6-methylidene-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]aniline has a molecular weight of 328.27 g/mol, XLogP of 4.68, 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 is sourced from PubChem (CID 143395628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).