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

C21H24Cl6N4OS2 — CID 161275971

IUPAC5-chloro-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole;2-(3-ethylphenyl)ethanimidamide;trichloromethyl thiohypochlorite;hydrochloride
SMILESCOc1cccc(Cc2nsc(Cl)n2)c1.Cl.ClSC(Cl)(Cl)Cl.[H]/N=C(\N)Cc1cccc(CC)c1
InChIInChI=1S/C10H9ClN2OS.C10H14N2.CCl4S.ClH/c1-14-8-4-2-3-7(5-8)6-9-12-10(11)15-13-9;1-2-8-4-3-5-9(6-8)7-10(11)12;2-1(3,4)6-5;/h2-5H,6H2,1H3;3-6H,2,7H2,1H3,(H3,11,12);;1H
InChIKeyFFEDZPAFVUJQSZ-UHFFFAOYSA-N
MW625.30 g/mol
LogP8.14
Rot. Bonds6

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

5-chloro-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole;2-(3-ethylphenyl)ethanimidamide;trichloromethyl thiohypochlorite;hydrochloride (PubChem CID 161275971) has the molecular formula C21H24Cl6N4OS2 and a molecular weight of 625.30 g/mol. Its IUPAC name is 5-chloro-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole;2-(3-ethylphenyl)ethanimidamide;trichloromethyl thiohypochlorite;hydrochloride.

Molecular Properties

Compound Name5-chloro-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole;2-(3-ethylphenyl)ethanimidamide;trichloromethyl thiohypochlorite;hydrochloride
PubChem CID161275971
Molecular FormulaC21H24Cl6N4OS2
Molecular Weight625.30 g/mol
Exact Mass621.95
IUPAC Name5-chloro-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole;2-(3-ethylphenyl)ethanimidamide;trichloromethyl thiohypochlorite;hydrochloride
SMILESCOc1cccc(Cc2nsc(Cl)n2)c1.Cl.ClSC(Cl)(Cl)Cl.[H]/N=C(\N)Cc1cccc(CC)c1
InChIInChI=1S/C10H9ClN2OS.C10H14N2.CCl4S.ClH/c1-14-8-4-2-3-7(5-8)6-9-12-10(11)15-13-9;1-2-8-4-3-5-9(6-8)7-10(11)12;2-1(3,4)6-5;/h2-5H,6H2,1H3;3-6H,2,7H2,1H3,(H3,11,12);;1H
InChIKeyFFEDZPAFVUJQSZ-UHFFFAOYSA-N
XLogP8.14
TPSA84.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.30
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-ethyl-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 65269206
2-(3-ethoxyphenyl)ethanimidamide
CID 4114058
5-chloro-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-thiadiazole
CID 46318449
1-ethyl-3-methoxybenzene;hydrofluoride
CID 174493623
[4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-morpholin-4-ylmethanone
CID 4541289
4-(3-ethylphenoxy)butanimidamide
CID 24704166
N-butan-2-yl-2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]acetamide
CID 5116608
[4-(2-chlorophenyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 3903383
1-[4-[4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperazin-1-yl]ethanone
CID 4013274
4,6-dichloro-2-[(3-methoxyphenyl)methyl]-5-phenoxypyrimidine
CID 18938913
2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-(3-methylbutan-2-yl)acetamide
CID 4221297
N-(2-methoxyethyl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide
CID 4036618

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole;2-(3-ethylphenyl)ethanimidamide;trichloromethyl thiohypochlorite;hydrochloride?
The IUPAC name of 5-chloro-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole;2-(3-ethylphenyl)ethanimidamide;trichloromethyl thiohypochlorite;hydrochloride (CID 161275971) is 5-chloro-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole;2-(3-ethylphenyl)ethanimidamide;trichloromethyl thiohypochlorite;hydrochloride.
What is the SMILES notation for 5-chloro-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole;2-(3-ethylphenyl)ethanimidamide;trichloromethyl thiohypochlorite;hydrochloride?
The canonical SMILES for 5-chloro-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole;2-(3-ethylphenyl)ethanimidamide;trichloromethyl thiohypochlorite;hydrochloride is COc1cccc(Cc2nsc(Cl)n2)c1.Cl.ClSC(Cl)(Cl)Cl.[H]/N=C(\N)Cc1cccc(CC)c1.
What is the InChIKey of 5-chloro-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole;2-(3-ethylphenyl)ethanimidamide;trichloromethyl thiohypochlorite;hydrochloride?
The InChIKey is FFEDZPAFVUJQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2OS.C10H14N2.CCl4S.ClH/c1-14-8-4-2-3-7(5-8)6-9-12-10(11)15-13-9;1-2-8-4-3-5-9(6-8)7-10(11)12;2-1(3,4)6-5;/h2-5H,6H2,1H3;3-6H,2,7H2,1H3,(H3,11,12);;1H.
What are the key properties of 5-chloro-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole;2-(3-ethylphenyl)ethanimidamide;trichloromethyl thiohypochlorite;hydrochloride?
5-chloro-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole;2-(3-ethylphenyl)ethanimidamide;trichloromethyl thiohypochlorite;hydrochloride has a molecular weight of 625.30 g/mol, XLogP of 8.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazole;2-(3-ethylphenyl)ethanimidamide;trichloromethyl thiohypochlorite;hydrochloride is sourced from PubChem (CID 161275971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).