[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate

C16H16ClN3O4S2 — CID 94830054

IUPAC[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=N\NC(N)=S)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H16ClN3O4S2/c1-10-3-5-12(6-4-10)26(21,22)24-15-13(17)7-11(8-14(15)23-2)9-19-20-16(18)25/h3-9H,1-2H3,(H3,18,20,25)/b19-9-
InChIKeyDIFWJYKNUNTQSF-OCKHKDLRSA-N
MW413.91 g/mol
LogP2.59
Rot. Bonds6

About [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate

[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 94830054) has the molecular formula C16H16ClN3O4S2 and a molecular weight of 413.91 g/mol. Its IUPAC name is [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID94830054
Molecular FormulaC16H16ClN3O4S2
Molecular Weight413.91 g/mol
Exact Mass413.03
IUPAC Name[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(/C=N\NC(N)=S)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H16ClN3O4S2/c1-10-3-5-12(6-4-10)26(21,22)24-15-13(17)7-11(8-14(15)23-2)9-19-20-16(18)25/h3-9H,1-2H3,(H3,18,20,25)/b19-9-
InChIKeyDIFWJYKNUNTQSF-OCKHKDLRSA-N
XLogP2.59
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6872606
[2-chloro-4-(hydroxyiminomethyl)-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 2287155
[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126326077
[2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126342490
[2-chloro-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126219325
[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 3544367
methyl 2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate
CID 6150314
[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5398547
[2-chloro-4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126319891
[(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 19617933
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methoxybenzoate
CID 6280542
N'-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 8900582

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate (CID 94830054) is [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate is COc1cc(/C=N\NC(N)=S)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is DIFWJYKNUNTQSF-OCKHKDLRSA-N. The full InChI is InChI=1S/C16H16ClN3O4S2/c1-10-3-5-12(6-4-10)26(21,22)24-15-13(17)7-11(8-14(15)23-2)9-19-20-16(18)25/h3-9H,1-2H3,(H3,18,20,25)/b19-9-.
What are the key properties of [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate?
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 413.91 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 94830054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).