3,5-dichloro-4-(1-methylpiperidin-4-yl)sulfanylaniline

C12H16Cl2N2S — CID 69224819

IUPAC3,5-dichloro-4-(1-methylpiperidin-4-yl)sulfanylaniline
SMILESCN1CCC(Sc2c(Cl)cc(N)cc2Cl)CC1
InChIInChI=1S/C12H16Cl2N2S/c1-16-4-2-9(3-5-16)17-12-10(13)6-8(15)7-11(12)14/h6-7,9H,2-5,15H2,1H3
InChIKeyRXBWQQLBCUSLOH-UHFFFAOYSA-N
MW291.25 g/mol
LogP3.76
Rot. Bonds2

About 3,5-dichloro-4-(1-methylpiperidin-4-yl)sulfanylaniline

3,5-dichloro-4-(1-methylpiperidin-4-yl)sulfanylaniline (PubChem CID 69224819) has the molecular formula C12H16Cl2N2S and a molecular weight of 291.25 g/mol. Its IUPAC name is 3,5-dichloro-4-(1-methylpiperidin-4-yl)sulfanylaniline.

Molecular Properties

Compound Name3,5-dichloro-4-(1-methylpiperidin-4-yl)sulfanylaniline
PubChem CID69224819
Molecular FormulaC12H16Cl2N2S
Molecular Weight291.25 g/mol
Exact Mass290.04
IUPAC Name3,5-dichloro-4-(1-methylpiperidin-4-yl)sulfanylaniline
SMILESCN1CCC(Sc2c(Cl)cc(N)cc2Cl)CC1
InChIInChI=1S/C12H16Cl2N2S/c1-16-4-2-9(3-5-16)17-12-10(13)6-8(15)7-11(12)14/h6-7,9H,2-5,15H2,1H3
InChIKeyRXBWQQLBCUSLOH-UHFFFAOYSA-N
XLogP3.76
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1-methylpiperidin-4-yl)sulfanylaniline?
The IUPAC name of 3,5-dichloro-4-(1-methylpiperidin-4-yl)sulfanylaniline (CID 69224819) is 3,5-dichloro-4-(1-methylpiperidin-4-yl)sulfanylaniline.
What is the SMILES notation for 3,5-dichloro-4-(1-methylpiperidin-4-yl)sulfanylaniline?
The canonical SMILES for 3,5-dichloro-4-(1-methylpiperidin-4-yl)sulfanylaniline is CN1CCC(Sc2c(Cl)cc(N)cc2Cl)CC1.
What is the InChIKey of 3,5-dichloro-4-(1-methylpiperidin-4-yl)sulfanylaniline?
The InChIKey is RXBWQQLBCUSLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2S/c1-16-4-2-9(3-5-16)17-12-10(13)6-8(15)7-11(12)14/h6-7,9H,2-5,15H2,1H3.
What are the key properties of 3,5-dichloro-4-(1-methylpiperidin-4-yl)sulfanylaniline?
3,5-dichloro-4-(1-methylpiperidin-4-yl)sulfanylaniline has a molecular weight of 291.25 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(1-methylpiperidin-4-yl)sulfanylaniline is sourced from PubChem (CID 69224819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).