[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenyl] acetate

C11H12IN3O3S — CID 19617673

IUPAC[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenyl] acetate
SMILESCOc1cc(/C=N/NC(N)=S)cc(I)c1OC(C)=O
InChIInChI=1S/C11H12IN3O3S/c1-6(16)18-10-8(12)3-7(4-9(10)17-2)5-14-15-11(13)19/h3-5H,1-2H3,(H3,13,15,19)/b14-5+
InChIKeyNMZYIODNPNUAOV-LHHJGKSTSA-N
MW393.21 g/mol
LogP1.39
Rot. Bonds4

About [4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenyl] acetate

[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenyl] acetate (PubChem CID 19617673) has the molecular formula C11H12IN3O3S and a molecular weight of 393.21 g/mol. Its IUPAC name is [4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenyl] acetate
PubChem CID19617673
Molecular FormulaC11H12IN3O3S
Molecular Weight393.21 g/mol
Exact Mass392.96
IUPAC Name[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenyl] acetate
SMILESCOc1cc(/C=N/NC(N)=S)cc(I)c1OC(C)=O
InChIInChI=1S/C11H12IN3O3S/c1-6(16)18-10-8(12)3-7(4-9(10)17-2)5-14-15-11(13)19/h3-5H,1-2H3,(H3,13,15,19)/b14-5+
InChIKeyNMZYIODNPNUAOV-LHHJGKSTSA-N
XLogP1.39
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.21
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 168535781
[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5398547
[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenyl] acetate
CID 19617998
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetamide
CID 57363032
methyl 2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate
CID 6150314
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methoxybenzoate
CID 6280542
[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 19618047
[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135804345
[2,6-dimethoxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] acetate
CID 5402661
1-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea
CID 92856854
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 57363037

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenyl] acetate?
The IUPAC name of [4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenyl] acetate (CID 19617673) is [4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenyl] acetate?
The canonical SMILES for [4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenyl] acetate is COc1cc(/C=N/NC(N)=S)cc(I)c1OC(C)=O.
What is the InChIKey of [4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenyl] acetate?
The InChIKey is NMZYIODNPNUAOV-LHHJGKSTSA-N. The full InChI is InChI=1S/C11H12IN3O3S/c1-6(16)18-10-8(12)3-7(4-9(10)17-2)5-14-15-11(13)19/h3-5H,1-2H3,(H3,13,15,19)/b14-5+.
What are the key properties of [4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenyl] acetate?
[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenyl] acetate has a molecular weight of 393.21 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenyl] acetate is sourced from PubChem (CID 19617673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).