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

C15H15Cl3FN3S — CID 134359705

IUPACN-(3-chloro-4-fluorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2-methylpropane-1,3-diamine
SMILESCC(CNSc1ccc(F)c(Cl)c1)CNc1c(Cl)cncc1Cl
InChIInChI=1S/C15H15Cl3FN3S/c1-9(5-21-15-12(17)7-20-8-13(15)18)6-22-23-10-2-3-14(19)11(16)4-10/h2-4,7-9,22H,5-6H2,1H3,(H,20,21)
InChIKeyMEWZOVLLXBYMED-UHFFFAOYSA-N
MW394.73 g/mol
LogP5.53
Rot. Bonds7

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

N-(3-chloro-4-fluorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2-methylpropane-1,3-diamine (PubChem CID 134359705) has the molecular formula C15H15Cl3FN3S and a molecular weight of 394.73 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2-methylpropane-1,3-diamine
PubChem CID134359705
Molecular FormulaC15H15Cl3FN3S
Molecular Weight394.73 g/mol
Exact Mass393.00
IUPAC NameN-(3-chloro-4-fluorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2-methylpropane-1,3-diamine
SMILESCC(CNSc1ccc(F)c(Cl)c1)CNc1c(Cl)cncc1Cl
InChIInChI=1S/C15H15Cl3FN3S/c1-9(5-21-15-12(17)7-20-8-13(15)18)6-22-23-10-2-3-14(19)11(16)4-10/h2-4,7-9,22H,5-6H2,1H3,(H,20,21)
InChIKeyMEWZOVLLXBYMED-UHFFFAOYSA-N
XLogP5.53
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.73
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-chloro-4-fluorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2-methylpropane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,4-dichlorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropane-1,3-diamine
CID 134359633
1-(3-chloro-5-fluorophenyl)-3-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]urea
CID 134359772
2-chloro-4-ethylsulfanyl-1-fluorobenzene
CID 55220710
2-chloro-1-fluoro-4-propan-2-ylsulfanylbenzene
CID 126991034
3-chloro-5-fluoro-N-[2-(4-methylsulfonylphenyl)propyl]pyridin-4-amine
CID 146145678
(2S)-1-(3-chloro-4-fluoroanilino)propan-2-ol
CID 39240659
3,5-dichloro-N-ethylpyridin-4-amine;propane
CID 171793312
2,4,6-trichloro-N-(2-methylpentyl)aniline
CID 43126426
3-(3-chloro-4-fluoroanilino)-2-methylpropanethioamide
CID 82086359
tert-butyl 2-(3-chloro-4-fluorophenyl)sulfanylpropanoate
CID 64688114
N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutan-1-amine
CID 62538415
N-(3-chloro-4-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 54809625

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2-methylpropane-1,3-diamine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2-methylpropane-1,3-diamine (CID 134359705) is N-(3-chloro-4-fluorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2-methylpropane-1,3-diamine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2-methylpropane-1,3-diamine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2-methylpropane-1,3-diamine is CC(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-methylpropane-1,3-diamine?
The InChIKey is MEWZOVLLXBYMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl3FN3S/c1-9(5-21-15-12(17)7-20-8-13(15)18)6-22-23-10-2-3-14(19)11(16)4-10/h2-4,7-9,22H,5-6H2,1H3,(H,20,21).
What are the key properties of N-(3-chloro-4-fluorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2-methylpropane-1,3-diamine?
N-(3-chloro-4-fluorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2-methylpropane-1,3-diamine has a molecular weight of 394.73 g/mol, XLogP of 5.53, 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-methylpropane-1,3-diamine is sourced from PubChem (CID 134359705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).