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

C14H13Cl3FN3S — CID 134359788

IUPACN'-(3-chloro-4-fluorophenyl)sulfanyl-N-(3,5-dichloro-4-pyridinyl)propane-1,3-diamine
SMILESFc1ccc(SNCCCNc2c(Cl)cncc2Cl)cc1Cl
InChIInChI=1S/C14H13Cl3FN3S/c15-10-6-9(2-3-13(10)18)22-21-5-1-4-20-14-11(16)7-19-8-12(14)17/h2-3,6-8,21H,1,4-5H2,(H,19,20)
InChIKeyGDXQHIVBXXRRLK-UHFFFAOYSA-N
MW380.70 g/mol
LogP5.28
Rot. Bonds7

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

N'-(3-chloro-4-fluorophenyl)sulfanyl-N-(3,5-dichloro-4-pyridinyl)propane-1,3-diamine (PubChem CID 134359788) has the molecular formula C14H13Cl3FN3S and a molecular weight of 380.70 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)sulfanyl-N-(3,5-dichloro-4-pyridinyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)sulfanyl-N-(3,5-dichloro-4-pyridinyl)propane-1,3-diamine
PubChem CID134359788
Molecular FormulaC14H13Cl3FN3S
Molecular Weight380.70 g/mol
Exact Mass378.99
IUPAC NameN'-(3-chloro-4-fluorophenyl)sulfanyl-N-(3,5-dichloro-4-pyridinyl)propane-1,3-diamine
SMILESFc1ccc(SNCCCNc2c(Cl)cncc2Cl)cc1Cl
InChIInChI=1S/C14H13Cl3FN3S/c15-10-6-9(2-3-13(10)18)22-21-5-1-4-20-14-11(16)7-19-8-12(14)17/h2-3,6-8,21H,1,4-5H2,(H,19,20)
InChIKeyGDXQHIVBXXRRLK-UHFFFAOYSA-N
XLogP5.28
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.70
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)propane-1,3-diamine?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)sulfanyl-N-(3,5-dichloro-4-pyridinyl)propane-1,3-diamine (CID 134359788) is N'-(3-chloro-4-fluorophenyl)sulfanyl-N-(3,5-dichloro-4-pyridinyl)propane-1,3-diamine.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)sulfanyl-N-(3,5-dichloro-4-pyridinyl)propane-1,3-diamine?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)sulfanyl-N-(3,5-dichloro-4-pyridinyl)propane-1,3-diamine is Fc1ccc(SNCCCNc2c(Cl)cncc2Cl)cc1Cl.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)sulfanyl-N-(3,5-dichloro-4-pyridinyl)propane-1,3-diamine?
The InChIKey is GDXQHIVBXXRRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl3FN3S/c15-10-6-9(2-3-13(10)18)22-21-5-1-4-20-14-11(16)7-19-8-12(14)17/h2-3,6-8,21H,1,4-5H2,(H,19,20).
What are the key properties of N'-(3-chloro-4-fluorophenyl)sulfanyl-N-(3,5-dichloro-4-pyridinyl)propane-1,3-diamine?
N'-(3-chloro-4-fluorophenyl)sulfanyl-N-(3,5-dichloro-4-pyridinyl)propane-1,3-diamine has a molecular weight of 380.70 g/mol, XLogP of 5.28, 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)propane-1,3-diamine is sourced from PubChem (CID 134359788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).