2-(2,2-dichloroethenyl)-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine

C16H12Cl2N3S+ — CID 831013

IUPAC2-(2,2-dichloroethenyl)-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine
SMILESClC(Cl)=C[n+]1sc(Nc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C16H11Cl2N3S/c17-14(18)11-21-15(12-7-3-1-4-8-12)20-16(22-21)19-13-9-5-2-6-10-13/h1-11H/p+1
InChIKeyQHSZDZUDLQOWIE-UHFFFAOYSA-O
MW349.27 g/mol
LogP5.07
Rot. Bonds4

About 2-(2,2-dichloroethenyl)-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine

2-(2,2-dichloroethenyl)-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine (PubChem CID 831013) has the molecular formula C16H12Cl2N3S+ and a molecular weight of 349.27 g/mol. Its IUPAC name is 2-(2,2-dichloroethenyl)-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine.

Molecular Properties

Compound Name2-(2,2-dichloroethenyl)-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine
PubChem CID831013
Molecular FormulaC16H12Cl2N3S+
Molecular Weight349.27 g/mol
Exact Mass348.01
IUPAC Name2-(2,2-dichloroethenyl)-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine
SMILESClC(Cl)=C[n+]1sc(Nc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C16H11Cl2N3S/c17-14(18)11-21-15(12-7-3-1-4-8-12)20-16(22-21)19-13-9-5-2-6-10-13/h1-11H/p+1
InChIKeyQHSZDZUDLQOWIE-UHFFFAOYSA-O
XLogP5.07
TPSA28.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.27
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine;hydrobromide
CID 25181254
2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N-phenyl-1,2,4-thiadiazol-2-ium-5-amine
CID 1380190
4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid
CID 877536
4-(4-chlorophenyl)-N,5-diphenyl-1,3-thiazol-2-amine;hydrobromide
CID 2806453
hydrazine;N-phenylaniline
CID 159755629
2-anilino-4-phenyl-N-pyridin-1-ium-3-yl-1,3-thiazole-5-carboxamide
CID 5049525
N,4,5-triphenyl-(3,4-15N2)1,3,4-thiadiazol-4-ium-2-(15N)amine chloride
CID 10451703
4-[(4-methyl-5-phenyl-1,3-thiazol-2-yl)amino]benzoic acid
CID 2384167
2-anilino-1,3-thiazole-4-carbaldehyde
CID 15053570
3-(2-anilino-1,3-thiazol-4-yl)prop-2-enoic acid
CID 173392183
N,6-diphenyl-1,2,4,5-tetrazin-3-amine
CID 134962975
2-(2-anilino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl chloride
CID 142637273

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dichloroethenyl)-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine?
The IUPAC name of 2-(2,2-dichloroethenyl)-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine (CID 831013) is 2-(2,2-dichloroethenyl)-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine.
What is the SMILES notation for 2-(2,2-dichloroethenyl)-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine?
The canonical SMILES for 2-(2,2-dichloroethenyl)-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine is ClC(Cl)=C[n+]1sc(Nc2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 2-(2,2-dichloroethenyl)-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine?
The InChIKey is QHSZDZUDLQOWIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H11Cl2N3S/c17-14(18)11-21-15(12-7-3-1-4-8-12)20-16(22-21)19-13-9-5-2-6-10-13/h1-11H/p+1.
What are the key properties of 2-(2,2-dichloroethenyl)-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine?
2-(2,2-dichloroethenyl)-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine has a molecular weight of 349.27 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dichloroethenyl)-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine is sourced from PubChem (CID 831013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).