[5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate

C16H17N3O4S2 — CID 6872606

IUPAC[5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(/C=N/NC(N)=S)cc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H17N3O4S2/c1-11-3-6-13(7-4-11)25(20,21)23-15-9-12(5-8-14(15)22-2)10-18-19-16(17)24/h3-10H,1-2H3,(H3,17,19,24)/b18-10+
InChIKeyLPXGGROUDYSVEF-VCHYOVAHSA-N
MW379.46 g/mol
LogP1.94
Rot. Bonds6

About [5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate

[5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 6872606) has the molecular formula C16H17N3O4S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is [5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID6872606
Molecular FormulaC16H17N3O4S2
Molecular Weight379.46 g/mol
Exact Mass379.07
IUPAC Name[5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(/C=N/NC(N)=S)cc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H17N3O4S2/c1-11-3-6-13(7-4-11)25(20,21)23-15-9-12(5-8-14(15)22-2)10-18-19-16(17)24/h3-10H,1-2H3,(H3,17,19,24)/b18-10+
InChIKeyLPXGGROUDYSVEF-VCHYOVAHSA-N
XLogP1.94
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.94
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

[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 3544367
[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 6910935
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 94830054
[5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6872797
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 3738570
5-[(carbamothioylhydrazinylidene)methyl]-2-methoxybenzenesulfonic acid
CID 5035221
[1-[(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate
CID 3335321
[5-[(E)-(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 6872865
[4-[(E)-[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6907363
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 57363037
[2-methoxy-4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 4020384

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (CID 6872606) is [5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is COc1ccc(/C=N/NC(N)=S)cc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is LPXGGROUDYSVEF-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H17N3O4S2/c1-11-3-6-13(7-4-11)25(20,21)23-15-9-12(5-8-14(15)22-2)10-18-19-16(17)24/h3-10H,1-2H3,(H3,17,19,24)/b18-10+.
What are the key properties of [5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
[5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 379.46 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 6872606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).