methyl N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamodithioate

C11H14N2O2S2 — CID 6893971

IUPACmethyl N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamodithioate
SMILESCOc1ccc(/C=N/NC(=S)SC)cc1OC
InChIInChI=1S/C11H14N2O2S2/c1-14-9-5-4-8(6-10(9)15-2)7-12-13-11(16)17-3/h4-7H,1-3H3,(H,13,16)/b12-7+
InChIKeyBNISWIWBOJQPPO-KPKJPENVSA-N
MW270.38 g/mol
LogP2.28
Rot. Bonds4

About methyl N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamodithioate

methyl N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamodithioate (PubChem CID 6893971) has the molecular formula C11H14N2O2S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is methyl N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamodithioate.

Molecular Properties

Compound Namemethyl N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamodithioate
PubChem CID6893971
Molecular FormulaC11H14N2O2S2
Molecular Weight270.38 g/mol
Exact Mass270.05
IUPAC Namemethyl N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamodithioate
SMILESCOc1ccc(/C=N/NC(=S)SC)cc1OC
InChIInChI=1S/C11H14N2O2S2/c1-14-9-5-4-8(6-10(9)15-2)7-12-13-11(16)17-3/h4-7H,1-3H3,(H,13,16)/b12-7+
InChIKeyBNISWIWBOJQPPO-KPKJPENVSA-N
XLogP2.28
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamodithioate?
The IUPAC name of methyl N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamodithioate (CID 6893971) is methyl N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamodithioate.
What is the SMILES notation for methyl N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamodithioate?
The canonical SMILES for methyl N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamodithioate is COc1ccc(/C=N/NC(=S)SC)cc1OC.
What is the InChIKey of methyl N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamodithioate?
The InChIKey is BNISWIWBOJQPPO-KPKJPENVSA-N. The full InChI is InChI=1S/C11H14N2O2S2/c1-14-9-5-4-8(6-10(9)15-2)7-12-13-11(16)17-3/h4-7H,1-3H3,(H,13,16)/b12-7+.
What are the key properties of methyl N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamodithioate?
methyl N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamodithioate has a molecular weight of 270.38 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamodithioate is sourced from PubChem (CID 6893971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).