3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-methylbutanethioamide

C14H20ClNOS — CID 83938124

IUPAC3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-methylbutanethioamide
SMILESCOc1cc(C)c(Cl)c(C)c1C(C)C(C)C(N)=S
InChIInChI=1S/C14H20ClNOS/c1-7-6-11(17-5)12(10(4)13(7)15)8(2)9(3)14(16)18/h6,8-9H,1-5H3,(H2,16,18)
InChIKeyUHXIUSZUVGCGEA-UHFFFAOYSA-N
MW285.84 g/mol
LogP3.99
Rot. Bonds4

About 3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-methylbutanethioamide

3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-methylbutanethioamide (PubChem CID 83938124) has the molecular formula C14H20ClNOS and a molecular weight of 285.84 g/mol. Its IUPAC name is 3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-methylbutanethioamide.

Molecular Properties

Compound Name3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-methylbutanethioamide
PubChem CID83938124
Molecular FormulaC14H20ClNOS
Molecular Weight285.84 g/mol
Exact Mass285.10
IUPAC Name3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-methylbutanethioamide
SMILESCOc1cc(C)c(Cl)c(C)c1C(C)C(C)C(N)=S
InChIInChI=1S/C14H20ClNOS/c1-7-6-11(17-5)12(10(4)13(7)15)8(2)9(3)14(16)18/h6,8-9H,1-5H3,(H2,16,18)
InChIKeyUHXIUSZUVGCGEA-UHFFFAOYSA-N
XLogP3.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.84
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-methylbutanethioamide
CID 83938004
2-chloro-1-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethanamine
CID 116937561
1-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-(methylamino)propan-1-ol
CID 82300220
2-(3-chloro-6-methoxy-2,4-dimethylphenyl)propanehydrazide
CID 116843880
1-(3-chloro-6-methoxy-2,4-dimethylphenyl)propane-1,3-diol
CID 82294523
3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-3-(dimethylamino)-2-methylpropan-1-ol
CID 83938113
3-(3-chloro-6-methoxy-2,4-dimethylphenyl)propanethioamide
CID 83938122
2-chloro-1-(3-chloro-6-methoxy-2,4-dimethylphenyl)-N-methylethanamine
CID 116952629
2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-(methylamino)acetic acid
CID 82483238
2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-oxoacetamide
CID 116924450
3-amino-3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2-dimethylpropanenitrile
CID 116940407
5-chloro-4-methoxy-2-methylbenzenecarbothioamide
CID 82492980

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-methylbutanethioamide?
The IUPAC name of 3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-methylbutanethioamide (CID 83938124) is 3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-methylbutanethioamide.
What is the SMILES notation for 3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-methylbutanethioamide?
The canonical SMILES for 3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-methylbutanethioamide is COc1cc(C)c(Cl)c(C)c1C(C)C(C)C(N)=S.
What is the InChIKey of 3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-methylbutanethioamide?
The InChIKey is UHXIUSZUVGCGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNOS/c1-7-6-11(17-5)12(10(4)13(7)15)8(2)9(3)14(16)18/h6,8-9H,1-5H3,(H2,16,18).
What are the key properties of 3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-methylbutanethioamide?
3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-methylbutanethioamide has a molecular weight of 285.84 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-methylbutanethioamide is sourced from PubChem (CID 83938124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).