methyl 2-[(carbamothioylhydrazinylidene)methyl]-3,5-dimethoxybenzoate

C12H15N3O4S — CID 168534711

IUPACmethyl 2-[(carbamothioylhydrazinylidene)methyl]-3,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)cc(OC)c1C=NNC(N)=S
InChIInChI=1S/C12H15N3O4S/c1-17-7-4-8(11(16)19-3)9(10(5-7)18-2)6-14-15-12(13)20/h4-6H,1-3H3,(H3,13,15,20)
InChIKeyXKQKJWZWPNZRJA-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.66
Rot. Bonds5

About methyl 2-[(carbamothioylhydrazinylidene)methyl]-3,5-dimethoxybenzoate

methyl 2-[(carbamothioylhydrazinylidene)methyl]-3,5-dimethoxybenzoate (PubChem CID 168534711) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is methyl 2-[(carbamothioylhydrazinylidene)methyl]-3,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(carbamothioylhydrazinylidene)methyl]-3,5-dimethoxybenzoate
PubChem CID168534711
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Namemethyl 2-[(carbamothioylhydrazinylidene)methyl]-3,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)cc(OC)c1C=NNC(N)=S
InChIInChI=1S/C12H15N3O4S/c1-17-7-4-8(11(16)19-3)9(10(5-7)18-2)6-14-15-12(13)20/h4-6H,1-3H3,(H3,13,15,20)
InChIKeyXKQKJWZWPNZRJA-UHFFFAOYSA-N
XLogP0.66
TPSA95.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.66
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(Z)-(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]thiourea
CID 136717021
[(2,6-difluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168534216
[(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]urea
CID 5092533
[(E)-(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]urea
CID 135679545
(E)-3-(2,4-dimethoxy-6-methoxycarbonylphenyl)-2-methylprop-2-enoic acid
CID 170873197
[3-[(carbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
CID 958120
[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 7575205
dimethyl 2-amino-5-methoxybenzene-1,3-dicarboxylate
CID 91737513
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5398547
methyl 3-(carbamothioylamino)-2-hydroxy-5-methoxybenzoate
CID 169357737
methyl 4-[(carbamothioylhydrazinylidene)methyl]-3-ethoxybenzoate
CID 168535859

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(carbamothioylhydrazinylidene)methyl]-3,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[(carbamothioylhydrazinylidene)methyl]-3,5-dimethoxybenzoate (CID 168534711) is methyl 2-[(carbamothioylhydrazinylidene)methyl]-3,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[(carbamothioylhydrazinylidene)methyl]-3,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[(carbamothioylhydrazinylidene)methyl]-3,5-dimethoxybenzoate is COC(=O)c1cc(OC)cc(OC)c1C=NNC(N)=S.
What is the InChIKey of methyl 2-[(carbamothioylhydrazinylidene)methyl]-3,5-dimethoxybenzoate?
The InChIKey is XKQKJWZWPNZRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-17-7-4-8(11(16)19-3)9(10(5-7)18-2)6-14-15-12(13)20/h4-6H,1-3H3,(H3,13,15,20).
What are the key properties of methyl 2-[(carbamothioylhydrazinylidene)methyl]-3,5-dimethoxybenzoate?
methyl 2-[(carbamothioylhydrazinylidene)methyl]-3,5-dimethoxybenzoate has a molecular weight of 297.34 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(carbamothioylhydrazinylidene)methyl]-3,5-dimethoxybenzoate is sourced from PubChem (CID 168534711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).