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

C13H11Cl3FN3S — CID 134359629

IUPACN'-(3-chloro-4-fluorophenyl)sulfanyl-N-(3,5-dichloro-4-pyridinyl)ethane-1,2-diamine
SMILESFc1ccc(SNCCNc2c(Cl)cncc2Cl)cc1Cl
InChIInChI=1S/C13H11Cl3FN3S/c14-9-5-8(1-2-12(9)17)21-20-4-3-19-13-10(15)6-18-7-11(13)16/h1-2,5-7,20H,3-4H2,(H,18,19)
InChIKeyDBOVBTBZROWKDB-UHFFFAOYSA-N
MW366.68 g/mol
LogP4.89
Rot. Bonds6

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

N'-(3-chloro-4-fluorophenyl)sulfanyl-N-(3,5-dichloro-4-pyridinyl)ethane-1,2-diamine (PubChem CID 134359629) has the molecular formula C13H11Cl3FN3S and a molecular weight of 366.68 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)sulfanyl-N-(3,5-dichloro-4-pyridinyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)sulfanyl-N-(3,5-dichloro-4-pyridinyl)ethane-1,2-diamine
PubChem CID134359629
Molecular FormulaC13H11Cl3FN3S
Molecular Weight366.68 g/mol
Exact Mass364.97
IUPAC NameN'-(3-chloro-4-fluorophenyl)sulfanyl-N-(3,5-dichloro-4-pyridinyl)ethane-1,2-diamine
SMILESFc1ccc(SNCCNc2c(Cl)cncc2Cl)cc1Cl
InChIInChI=1S/C13H11Cl3FN3S/c14-9-5-8(1-2-12(9)17)21-20-4-3-19-13-10(15)6-18-7-11(13)16/h1-2,5-7,20H,3-4H2,(H,18,19)
InChIKeyDBOVBTBZROWKDB-UHFFFAOYSA-N
XLogP4.89
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.68
LogP ≤ 54.89
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)ethane-1,2-diamine?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)sulfanyl-N-(3,5-dichloro-4-pyridinyl)ethane-1,2-diamine (CID 134359629) is N'-(3-chloro-4-fluorophenyl)sulfanyl-N-(3,5-dichloro-4-pyridinyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)sulfanyl-N-(3,5-dichloro-4-pyridinyl)ethane-1,2-diamine?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)sulfanyl-N-(3,5-dichloro-4-pyridinyl)ethane-1,2-diamine is Fc1ccc(SNCCNc2c(Cl)cncc2Cl)cc1Cl.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)sulfanyl-N-(3,5-dichloro-4-pyridinyl)ethane-1,2-diamine?
The InChIKey is DBOVBTBZROWKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl3FN3S/c14-9-5-8(1-2-12(9)17)21-20-4-3-19-13-10(15)6-18-7-11(13)16/h1-2,5-7,20H,3-4H2,(H,18,19).
What are the key properties of N'-(3-chloro-4-fluorophenyl)sulfanyl-N-(3,5-dichloro-4-pyridinyl)ethane-1,2-diamine?
N'-(3-chloro-4-fluorophenyl)sulfanyl-N-(3,5-dichloro-4-pyridinyl)ethane-1,2-diamine has a molecular weight of 366.68 g/mol, XLogP of 4.89, 6 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)ethane-1,2-diamine is sourced from PubChem (CID 134359629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).