3-(methoxymethoxy)-5-methylbenzenecarbothioamide;3-(methoxymethoxy)-5-methylbenzonitrile

C20H24N2O4S — CID 161239884

IUPAC3-(methoxymethoxy)-5-methylbenzenecarbothioamide;3-(methoxymethoxy)-5-methylbenzonitrile
SMILESCOCOc1cc(C)cc(C#N)c1.COCOc1cc(C)cc(C(N)=S)c1
InChIInChI=1S/C10H13NO2S.C10H11NO2/c1-7-3-8(10(11)14)5-9(4-7)13-6-12-2;1-8-3-9(6-11)5-10(4-8)13-7-12-2/h3-5H,6H2,1-2H3,(H2,11,14);3-5H,7H2,1-2H3
InChIKeyUZVXRHJPNJNQEB-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.46
Rot. Bonds7

About 3-(methoxymethoxy)-5-methylbenzenecarbothioamide;3-(methoxymethoxy)-5-methylbenzonitrile

3-(methoxymethoxy)-5-methylbenzenecarbothioamide;3-(methoxymethoxy)-5-methylbenzonitrile (PubChem CID 161239884) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 3-(methoxymethoxy)-5-methylbenzenecarbothioamide;3-(methoxymethoxy)-5-methylbenzonitrile.

Molecular Properties

Compound Name3-(methoxymethoxy)-5-methylbenzenecarbothioamide;3-(methoxymethoxy)-5-methylbenzonitrile
PubChem CID161239884
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name3-(methoxymethoxy)-5-methylbenzenecarbothioamide;3-(methoxymethoxy)-5-methylbenzonitrile
SMILESCOCOc1cc(C)cc(C#N)c1.COCOc1cc(C)cc(C(N)=S)c1
InChIInChI=1S/C10H13NO2S.C10H11NO2/c1-7-3-8(10(11)14)5-9(4-7)13-6-12-2;1-8-3-9(6-11)5-10(4-8)13-7-12-2/h3-5H,6H2,1-2H3,(H2,11,14);3-5H,7H2,1-2H3
InChIKeyUZVXRHJPNJNQEB-UHFFFAOYSA-N
XLogP3.46
TPSA86.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-methyl-5-(2,2,2-trifluoroethoxy)benzonitrile
CID 149220906
3-butoxy-5-methylbenzonitrile
CID 89108938
3-(methoxymethoxy)-5-methylaniline
CID 143853876
3-(1-aminoethenyl)-5-methylbenzonitrile
CID 59686855
4-[(E)-2-[3,5-bis(methoxymethoxy)phenyl]ethenyl]benzonitrile
CID 57430908
1-[3-methoxy-5-(methoxymethoxy)phenyl]ethanone
CID 23439770
3-cyano-N-methoxy-5-methylbenzamide
CID 141176144
3-chloro-5-methoxybenzonitrile;3-chloro-5-(trifluoromethoxy)benzenecarbothioamide
CID 157376423
1,3-dimethoxy-5-(methoxymethoxy)benzene
CID 11194953
4-[2-[4-(methoxymethoxy)-2-methylpyridin-1-ium-1-yl]acetyl]benzonitrile
CID 101423076
3-methyl-5-(trifluoromethoxy)benzonitrile
CID 21412932
1-(bromomethyl)-3-(methoxymethoxy)-5-methylbenzene
CID 53359201

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethoxy)-5-methylbenzenecarbothioamide;3-(methoxymethoxy)-5-methylbenzonitrile?
The IUPAC name of 3-(methoxymethoxy)-5-methylbenzenecarbothioamide;3-(methoxymethoxy)-5-methylbenzonitrile (CID 161239884) is 3-(methoxymethoxy)-5-methylbenzenecarbothioamide;3-(methoxymethoxy)-5-methylbenzonitrile.
What is the SMILES notation for 3-(methoxymethoxy)-5-methylbenzenecarbothioamide;3-(methoxymethoxy)-5-methylbenzonitrile?
The canonical SMILES for 3-(methoxymethoxy)-5-methylbenzenecarbothioamide;3-(methoxymethoxy)-5-methylbenzonitrile is COCOc1cc(C)cc(C#N)c1.COCOc1cc(C)cc(C(N)=S)c1.
What is the InChIKey of 3-(methoxymethoxy)-5-methylbenzenecarbothioamide;3-(methoxymethoxy)-5-methylbenzonitrile?
The InChIKey is UZVXRHJPNJNQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S.C10H11NO2/c1-7-3-8(10(11)14)5-9(4-7)13-6-12-2;1-8-3-9(6-11)5-10(4-8)13-7-12-2/h3-5H,6H2,1-2H3,(H2,11,14);3-5H,7H2,1-2H3.
What are the key properties of 3-(methoxymethoxy)-5-methylbenzenecarbothioamide;3-(methoxymethoxy)-5-methylbenzonitrile?
3-(methoxymethoxy)-5-methylbenzenecarbothioamide;3-(methoxymethoxy)-5-methylbenzonitrile has a molecular weight of 388.49 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethoxy)-5-methylbenzenecarbothioamide;3-(methoxymethoxy)-5-methylbenzonitrile is sourced from PubChem (CID 161239884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).