N-(3,4-dimethoxyphenyl)methanethioamide

C9H11NO2S — CID 23047574

IUPACN-(3,4-dimethoxyphenyl)methanethioamide
SMILESCOc1ccc(NC=S)cc1OC
InChIInChI=1S/C9H11NO2S/c1-11-8-4-3-7(10-6-13)5-9(8)12-2/h3-6H,1-2H3,(H,10,13)
InChIKeyUOXCGJZEOJGNSL-UHFFFAOYSA-N
MW197.26 g/mol
LogP2.07
Rot. Bonds4

About N-(3,4-dimethoxyphenyl)methanethioamide

N-(3,4-dimethoxyphenyl)methanethioamide (PubChem CID 23047574) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)methanethioamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)methanethioamide
PubChem CID23047574
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC NameN-(3,4-dimethoxyphenyl)methanethioamide
SMILESCOc1ccc(NC=S)cc1OC
InChIInChI=1S/C9H11NO2S/c1-11-8-4-3-7(10-6-13)5-9(8)12-2/h3-6H,1-2H3,(H,10,13)
InChIKeyUOXCGJZEOJGNSL-UHFFFAOYSA-N
XLogP2.07
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-(methanethioylamino)-3-methoxyphenyl]methanethioamide
CID 23335226
N-fluoro-3,4-dimethoxyaniline
CID 91259644
1-N',2-N'-bis(3,4-dimethoxyphenyl)ethanedihydrazide
CID 138619994
1-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)hydrazine
CID 67614674
(3,4-dimethoxyphenyl)urea
CID 21197430
3,4-dimethoxy-N-(1H-pyrrol-2-ylmethyl)aniline
CID 62327345
N-(3,4-dimethoxyphenyl)-2-hydroxybenzamide
CID 18105958
3,4-dimethoxy-N-(3-methylbut-2-enyl)aniline
CID 103604390
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287
O-methyl 3-(3-chloro-4-methoxyanilino)-2-methylprop-2-enethioate
CID 86738118
(E)-3-(3,4-dimethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 882690
(4-hydroxy-3-methoxyphenyl)thiourea
CID 57183601

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)methanethioamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)methanethioamide (CID 23047574) is N-(3,4-dimethoxyphenyl)methanethioamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)methanethioamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)methanethioamide is COc1ccc(NC=S)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)methanethioamide?
The InChIKey is UOXCGJZEOJGNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-11-8-4-3-7(10-6-13)5-9(8)12-2/h3-6H,1-2H3,(H,10,13).
What are the key properties of N-(3,4-dimethoxyphenyl)methanethioamide?
N-(3,4-dimethoxyphenyl)methanethioamide has a molecular weight of 197.26 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)methanethioamide is sourced from PubChem (CID 23047574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).