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

C16H17Cl3FN3S — CID 134359584

IUPACN-(3-chloro-4-fluorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropane-1,3-diamine
SMILESCC(C)(CNSc1ccc(F)c(Cl)c1)CNc1c(Cl)cncc1Cl
InChIInChI=1S/C16H17Cl3FN3S/c1-16(2,8-22-15-12(18)6-21-7-13(15)19)9-23-24-10-3-4-14(20)11(17)5-10/h3-7,23H,8-9H2,1-2H3,(H,21,22)
InChIKeyVGACNCOKNOQCRU-UHFFFAOYSA-N
MW408.76 g/mol
LogP5.92
Rot. Bonds7

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

N-(3-chloro-4-fluorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropane-1,3-diamine (PubChem CID 134359584) has the molecular formula C16H17Cl3FN3S and a molecular weight of 408.76 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropane-1,3-diamine
PubChem CID134359584
Molecular FormulaC16H17Cl3FN3S
Molecular Weight408.76 g/mol
Exact Mass407.02
IUPAC NameN-(3-chloro-4-fluorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropane-1,3-diamine
SMILESCC(C)(CNSc1ccc(F)c(Cl)c1)CNc1c(Cl)cncc1Cl
InChIInChI=1S/C16H17Cl3FN3S/c1-16(2,8-22-15-12(18)6-21-7-13(15)19)9-23-24-10-3-4-14(20)11(17)5-10/h3-7,23H,8-9H2,1-2H3,(H,21,22)
InChIKeyVGACNCOKNOQCRU-UHFFFAOYSA-N
XLogP5.92
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.76
LogP ≤ 55.92
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-chloro-4-fluorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropane-1,3-diamine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropane-1,3-diamine (CID 134359584) is N-(3-chloro-4-fluorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropane-1,3-diamine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropane-1,3-diamine is CC(C)(CNSc1ccc(F)c(Cl)c1)CNc1c(Cl)cncc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropane-1,3-diamine?
The InChIKey is VGACNCOKNOQCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl3FN3S/c1-16(2,8-22-15-12(18)6-21-7-13(15)19)9-23-24-10-3-4-14(20)11(17)5-10/h3-7,23H,8-9H2,1-2H3,(H,21,22).
What are the key properties of N-(3-chloro-4-fluorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropane-1,3-diamine?
N-(3-chloro-4-fluorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropane-1,3-diamine has a molecular weight of 408.76 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropane-1,3-diamine is sourced from PubChem (CID 134359584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).