3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-methylbutanethioamide

C16H24ClNOS — CID 83938004

IUPAC3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-methylbutanethioamide
SMILESCCCOc1cc(C)c(Cl)c(C)c1C(C)C(C)C(N)=S
InChIInChI=1S/C16H24ClNOS/c1-6-7-19-13-8-9(2)15(17)12(5)14(13)10(3)11(4)16(18)20/h8,10-11H,6-7H2,1-5H3,(H2,18,20)
InChIKeyWANSAIJCHGSPOH-UHFFFAOYSA-N
MW313.89 g/mol
LogP4.77
Rot. Bonds6

About 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-methylbutanethioamide

3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-methylbutanethioamide (PubChem CID 83938004) has the molecular formula C16H24ClNOS and a molecular weight of 313.89 g/mol. Its IUPAC name is 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-methylbutanethioamide.

Molecular Properties

Compound Name3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-methylbutanethioamide
PubChem CID83938004
Molecular FormulaC16H24ClNOS
Molecular Weight313.89 g/mol
Exact Mass313.13
IUPAC Name3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-methylbutanethioamide
SMILESCCCOc1cc(C)c(Cl)c(C)c1C(C)C(C)C(N)=S
InChIInChI=1S/C16H24ClNOS/c1-6-7-19-13-8-9(2)15(17)12(5)14(13)10(3)11(4)16(18)20/h8,10-11H,6-7H2,1-5H3,(H2,18,20)
InChIKeyWANSAIJCHGSPOH-UHFFFAOYSA-N
XLogP4.77
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.89
LogP ≤ 54.77
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-6-methoxy-2,4-dimethylphenyl)-2-methylbutanethioamide
CID 83938124
3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butanoic acid
CID 83958660
3-chloro-2,4-dimethyl-6-propoxyaniline
CID 82053375
3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)pentanoic acid
CID 83958661
3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butyl thiocyanate
CID 112719181
2-chloro-4-hex-5-yn-3-yl-1,3-dimethyl-5-propoxybenzene
CID 83938031
3-methyl-4-(2,3,6-trimethyl-4-propoxyphenyl)butanethioamide
CID 83939593
2-(3-chloro-2,4-dimethyl-6-propoxyphenyl)ethanamine
CID 82053378
1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butan-2-amine
CID 170890034
2-(aminomethyl)-4-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-3-methylbutan-1-ol
CID 83937981
4-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-3-methylbutanethioamide
CID 83937886
3-(2,6-dimethyl-4-propoxyphenyl)butanethioamide
CID 83940351

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-methylbutanethioamide?
The IUPAC name of 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-methylbutanethioamide (CID 83938004) is 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-methylbutanethioamide.
What is the SMILES notation for 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-methylbutanethioamide?
The canonical SMILES for 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-methylbutanethioamide is CCCOc1cc(C)c(Cl)c(C)c1C(C)C(C)C(N)=S.
What is the InChIKey of 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-methylbutanethioamide?
The InChIKey is WANSAIJCHGSPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNOS/c1-6-7-19-13-8-9(2)15(17)12(5)14(13)10(3)11(4)16(18)20/h8,10-11H,6-7H2,1-5H3,(H2,18,20).
What are the key properties of 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-methylbutanethioamide?
3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-methylbutanethioamide has a molecular weight of 313.89 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-methylbutanethioamide is sourced from PubChem (CID 83938004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).