2,4-dichloro-N-[3-(methylamino)propyl]-5-methylsulfanylbenzamide

C12H16Cl2N2OS — CID 119431280

IUPAC2,4-dichloro-N-[3-(methylamino)propyl]-5-methylsulfanylbenzamide
SMILESCNCCCNC(=O)c1cc(SC)c(Cl)cc1Cl
InChIInChI=1S/C12H16Cl2N2OS/c1-15-4-3-5-16-12(17)8-6-11(18-2)10(14)7-9(8)13/h6-7,15H,3-5H2,1-2H3,(H,16,17)
InChIKeyKDNRCXHLSNTJTQ-UHFFFAOYSA-N
MW307.25 g/mol
LogP3.05
Rot. Bonds6

About 2,4-dichloro-N-[3-(methylamino)propyl]-5-methylsulfanylbenzamide

2,4-dichloro-N-[3-(methylamino)propyl]-5-methylsulfanylbenzamide (PubChem CID 119431280) has the molecular formula C12H16Cl2N2OS and a molecular weight of 307.25 g/mol. Its IUPAC name is 2,4-dichloro-N-[3-(methylamino)propyl]-5-methylsulfanylbenzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[3-(methylamino)propyl]-5-methylsulfanylbenzamide
PubChem CID119431280
Molecular FormulaC12H16Cl2N2OS
Molecular Weight307.25 g/mol
Exact Mass306.04
IUPAC Name2,4-dichloro-N-[3-(methylamino)propyl]-5-methylsulfanylbenzamide
SMILESCNCCCNC(=O)c1cc(SC)c(Cl)cc1Cl
InChIInChI=1S/C12H16Cl2N2OS/c1-15-4-3-5-16-12(17)8-6-11(18-2)10(14)7-9(8)13/h6-7,15H,3-5H2,1-2H3,(H,16,17)
InChIKeyKDNRCXHLSNTJTQ-UHFFFAOYSA-N
XLogP3.05
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[3-(methylamino)propyl]-5-methylsulfanylbenzamide?
The IUPAC name of 2,4-dichloro-N-[3-(methylamino)propyl]-5-methylsulfanylbenzamide (CID 119431280) is 2,4-dichloro-N-[3-(methylamino)propyl]-5-methylsulfanylbenzamide.
What is the SMILES notation for 2,4-dichloro-N-[3-(methylamino)propyl]-5-methylsulfanylbenzamide?
The canonical SMILES for 2,4-dichloro-N-[3-(methylamino)propyl]-5-methylsulfanylbenzamide is CNCCCNC(=O)c1cc(SC)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[3-(methylamino)propyl]-5-methylsulfanylbenzamide?
The InChIKey is KDNRCXHLSNTJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2OS/c1-15-4-3-5-16-12(17)8-6-11(18-2)10(14)7-9(8)13/h6-7,15H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 2,4-dichloro-N-[3-(methylamino)propyl]-5-methylsulfanylbenzamide?
2,4-dichloro-N-[3-(methylamino)propyl]-5-methylsulfanylbenzamide has a molecular weight of 307.25 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[3-(methylamino)propyl]-5-methylsulfanylbenzamide is sourced from PubChem (CID 119431280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).