N-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]methanethioamide

C12H16N2O3S — CID 88523699

IUPACN-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]methanethioamide
SMILESCOc1cc(C=NN(C)C=S)cc(OC)c1OC
InChIInChI=1S/C12H16N2O3S/c1-14(8-18)13-7-9-5-10(15-2)12(17-4)11(6-9)16-3/h5-8H,1-4H3
InChIKeyBJVVFEVCRDMGNQ-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.94
Rot. Bonds6

About N-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]methanethioamide

N-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]methanethioamide (PubChem CID 88523699) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is N-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]methanethioamide.

Molecular Properties

Compound NameN-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]methanethioamide
PubChem CID88523699
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC NameN-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]methanethioamide
SMILESCOc1cc(C=NN(C)C=S)cc(OC)c1OC
InChIInChI=1S/C12H16N2O3S/c1-14(8-18)13-7-9-5-10(15-2)12(17-4)11(6-9)16-3/h5-8H,1-4H3
InChIKeyBJVVFEVCRDMGNQ-UHFFFAOYSA-N
XLogP1.94
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.94
H-Bond Donors ≤ 50
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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Related Compounds

4-[(dimethylhydrazinylidene)methyl]-2,6-dimethoxyphenol
CID 2344023
[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5398547
1-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea
CID 92856854
N-[chloro-bis(dimethylamino)-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-λ5-phosphanyl]-N-methylmethanamine
CID 10385815
N'-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]methanimidamide
CID 22302286
N-(2,4,5-trichlorophenyl)-1-(3,4,5-trimethoxyphenyl)methanimine
CID 5165015
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]methanamine
CID 110507338
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-methylmethanamine
CID 110340975
N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 23934107
4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 6258839
(NZ)-N-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydroxylamine
CID 5407943

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]methanethioamide?
The IUPAC name of N-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]methanethioamide (CID 88523699) is N-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]methanethioamide.
What is the SMILES notation for N-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]methanethioamide?
The canonical SMILES for N-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]methanethioamide is COc1cc(C=NN(C)C=S)cc(OC)c1OC.
What is the InChIKey of N-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]methanethioamide?
The InChIKey is BJVVFEVCRDMGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-14(8-18)13-7-9-5-10(15-2)12(17-4)11(6-9)16-3/h5-8H,1-4H3.
What are the key properties of N-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]methanethioamide?
N-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]methanethioamide has a molecular weight of 268.34 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]methanethioamide is sourced from PubChem (CID 88523699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).