N-(3,5-dichlorophenyl)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbothioamide

C18H15Cl2FN2S — CID 3459033

IUPACN-(3,5-dichlorophenyl)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbothioamide
SMILESFc1ccc(C2=CCN(C(=S)Nc3cc(Cl)cc(Cl)c3)CC2)cc1
InChIInChI=1S/C18H15Cl2FN2S/c19-14-9-15(20)11-17(10-14)22-18(24)23-7-5-13(6-8-23)12-1-3-16(21)4-2-12/h1-5,9-11H,6-8H2,(H,22,24)
InChIKeyMOXWSNPUIXJEPK-UHFFFAOYSA-N
MW381.30 g/mol
LogP5.62
Rot. Bonds2

About N-(3,5-dichlorophenyl)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbothioamide

N-(3,5-dichlorophenyl)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbothioamide (PubChem CID 3459033) has the molecular formula C18H15Cl2FN2S and a molecular weight of 381.30 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbothioamide
PubChem CID3459033
Molecular FormulaC18H15Cl2FN2S
Molecular Weight381.30 g/mol
Exact Mass380.03
IUPAC NameN-(3,5-dichlorophenyl)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbothioamide
SMILESFc1ccc(C2=CCN(C(=S)Nc3cc(Cl)cc(Cl)c3)CC2)cc1
InChIInChI=1S/C18H15Cl2FN2S/c19-14-9-15(20)11-17(10-14)22-18(24)23-7-5-13(6-8-23)12-1-3-16(21)4-2-12/h1-5,9-11H,6-8H2,(H,22,24)
InChIKeyMOXWSNPUIXJEPK-UHFFFAOYSA-N
XLogP5.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.30
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbothioamide?
The IUPAC name of N-(3,5-dichlorophenyl)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbothioamide (CID 3459033) is N-(3,5-dichlorophenyl)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbothioamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbothioamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbothioamide is Fc1ccc(C2=CCN(C(=S)Nc3cc(Cl)cc(Cl)c3)CC2)cc1.
What is the InChIKey of N-(3,5-dichlorophenyl)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbothioamide?
The InChIKey is MOXWSNPUIXJEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2FN2S/c19-14-9-15(20)11-17(10-14)22-18(24)23-7-5-13(6-8-23)12-1-3-16(21)4-2-12/h1-5,9-11H,6-8H2,(H,22,24).
What are the key properties of N-(3,5-dichlorophenyl)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbothioamide?
N-(3,5-dichlorophenyl)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbothioamide has a molecular weight of 381.30 g/mol, XLogP of 5.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbothioamide is sourced from PubChem (CID 3459033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).