5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;2-(2-methylphenyl)ethanimidamide;trichloromethyl thiohypochlorite;hydrochloride

C20H22Cl6N4S2 — CID 157328197

IUPAC5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;2-(2-methylphenyl)ethanimidamide;trichloromethyl thiohypochlorite;hydrochloride
SMILESCc1ccccc1Cc1nsc(Cl)n1.Cl.ClSC(Cl)(Cl)Cl.[H]/N=C(\N)Cc1ccccc1C
InChIInChI=1S/C10H9ClN2S.C9H12N2.CCl4S.ClH/c1-7-4-2-3-5-8(7)6-9-12-10(11)14-13-9;1-7-4-2-3-5-8(7)6-9(10)11;2-1(3,4)6-5;/h2-5H,6H2,1H3;2-5H,6H2,1H3,(H3,10,11);;1H
InChIKeyALDUPYLIWAPQLD-UHFFFAOYSA-N
MW595.28 g/mol
LogP8.19
Rot. Bonds4

About 5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;2-(2-methylphenyl)ethanimidamide;trichloromethyl thiohypochlorite;hydrochloride

5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;2-(2-methylphenyl)ethanimidamide;trichloromethyl thiohypochlorite;hydrochloride (PubChem CID 157328197) has the molecular formula C20H22Cl6N4S2 and a molecular weight of 595.28 g/mol. Its IUPAC name is 5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;2-(2-methylphenyl)ethanimidamide;trichloromethyl thiohypochlorite;hydrochloride.

Molecular Properties

Compound Name5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;2-(2-methylphenyl)ethanimidamide;trichloromethyl thiohypochlorite;hydrochloride
PubChem CID157328197
Molecular FormulaC20H22Cl6N4S2
Molecular Weight595.28 g/mol
Exact Mass591.94
IUPAC Name5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;2-(2-methylphenyl)ethanimidamide;trichloromethyl thiohypochlorite;hydrochloride
SMILESCc1ccccc1Cc1nsc(Cl)n1.Cl.ClSC(Cl)(Cl)Cl.[H]/N=C(\N)Cc1ccccc1C
InChIInChI=1S/C10H9ClN2S.C9H12N2.CCl4S.ClH/c1-7-4-2-3-5-8(7)6-9-12-10(11)14-13-9;1-7-4-2-3-5-8(7)6-9(10)11;2-1(3,4)6-5;/h2-5H,6H2,1H3;2-5H,6H2,1H3,(H3,10,11);;1H
InChIKeyALDUPYLIWAPQLD-UHFFFAOYSA-N
XLogP8.19
TPSA75.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.28
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole;2-(3-ethylphenyl)ethanimidamide;trichloromethyl thiohypochlorite;hydrochloride
CID 161275971
5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;3-[(2-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole;piperazine
CID 158059998
4-[(2-methylphenyl)methyl]benzenecarboximidamide
CID 54485744
2-(3-chloro-2-methoxyphenyl)ethanimidamide
CID 83676619
5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole
CID 62596855
2-(4-methyl-3-pyridinyl)ethanimidamide
CID 83676274
2-(2-bromo-3-chlorophenyl)ethanimidamide
CID 141257602
1,1-bis[(2-methylphenyl)methyl]guanidine
CID 18981492
2-(1,2-benzothiazol-4-yl)ethanimidamide
CID 83877838
2-(2,6-dichlorophenyl)ethanimidamide chloride
CID 45108783
4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide
CID 55113355
2-(4-ethoxy-8-methylquinazolin-2-yl)ethanimidamide
CID 53468450

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;2-(2-methylphenyl)ethanimidamide;trichloromethyl thiohypochlorite;hydrochloride?
The IUPAC name of 5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;2-(2-methylphenyl)ethanimidamide;trichloromethyl thiohypochlorite;hydrochloride (CID 157328197) is 5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;2-(2-methylphenyl)ethanimidamide;trichloromethyl thiohypochlorite;hydrochloride.
What is the SMILES notation for 5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;2-(2-methylphenyl)ethanimidamide;trichloromethyl thiohypochlorite;hydrochloride?
The canonical SMILES for 5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;2-(2-methylphenyl)ethanimidamide;trichloromethyl thiohypochlorite;hydrochloride is Cc1ccccc1Cc1nsc(Cl)n1.Cl.ClSC(Cl)(Cl)Cl.[H]/N=C(\N)Cc1ccccc1C.
What is the InChIKey of 5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;2-(2-methylphenyl)ethanimidamide;trichloromethyl thiohypochlorite;hydrochloride?
The InChIKey is ALDUPYLIWAPQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2S.C9H12N2.CCl4S.ClH/c1-7-4-2-3-5-8(7)6-9-12-10(11)14-13-9;1-7-4-2-3-5-8(7)6-9(10)11;2-1(3,4)6-5;/h2-5H,6H2,1H3;2-5H,6H2,1H3,(H3,10,11);;1H.
What are the key properties of 5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;2-(2-methylphenyl)ethanimidamide;trichloromethyl thiohypochlorite;hydrochloride?
5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;2-(2-methylphenyl)ethanimidamide;trichloromethyl thiohypochlorite;hydrochloride has a molecular weight of 595.28 g/mol, XLogP of 8.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;2-(2-methylphenyl)ethanimidamide;trichloromethyl thiohypochlorite;hydrochloride is sourced from PubChem (CID 157328197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).