N-(3,4-dichlorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropane-1,3-diamine

C16H17Cl4N3S — CID 134359633

IUPACN-(3,4-dichlorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropane-1,3-diamine
SMILESCC(C)(CNSc1ccc(Cl)c(Cl)c1)CNc1c(Cl)cncc1Cl
InChIInChI=1S/C16H17Cl4N3S/c1-16(2,8-22-15-13(19)6-21-7-14(15)20)9-23-24-10-3-4-11(17)12(18)5-10/h3-7,23H,8-9H2,1-2H3,(H,21,22)
InChIKeyMTJLQQBGISPPQG-UHFFFAOYSA-N
MW425.21 g/mol
LogP6.43
Rot. Bonds7

About N-(3,4-dichlorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropane-1,3-diamine

N-(3,4-dichlorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropane-1,3-diamine (PubChem CID 134359633) has the molecular formula C16H17Cl4N3S and a molecular weight of 425.21 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropane-1,3-diamine
PubChem CID134359633
Molecular FormulaC16H17Cl4N3S
Molecular Weight425.21 g/mol
Exact Mass422.99
IUPAC NameN-(3,4-dichlorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropane-1,3-diamine
SMILESCC(C)(CNSc1ccc(Cl)c(Cl)c1)CNc1c(Cl)cncc1Cl
InChIInChI=1S/C16H17Cl4N3S/c1-16(2,8-22-15-13(19)6-21-7-14(15)20)9-23-24-10-3-4-11(17)12(18)5-10/h3-7,23H,8-9H2,1-2H3,(H,21,22)
InChIKeyMTJLQQBGISPPQG-UHFFFAOYSA-N
XLogP6.43
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.21
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropane-1,3-diamine?
The IUPAC name of N-(3,4-dichlorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropane-1,3-diamine (CID 134359633) is N-(3,4-dichlorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-(3,4-dichlorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropane-1,3-diamine?
The canonical SMILES for N-(3,4-dichlorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropane-1,3-diamine is CC(C)(CNSc1ccc(Cl)c(Cl)c1)CNc1c(Cl)cncc1Cl.
What is the InChIKey of N-(3,4-dichlorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropane-1,3-diamine?
The InChIKey is MTJLQQBGISPPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl4N3S/c1-16(2,8-22-15-13(19)6-21-7-14(15)20)9-23-24-10-3-4-11(17)12(18)5-10/h3-7,23H,8-9H2,1-2H3,(H,21,22).
What are the key properties of N-(3,4-dichlorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropane-1,3-diamine?
N-(3,4-dichlorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropane-1,3-diamine has a molecular weight of 425.21 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropane-1,3-diamine is sourced from PubChem (CID 134359633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).