4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)-3-methylbutanethioamide

C16H24ClNOS — CID 83940733

IUPAC4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)-3-methylbutanethioamide
SMILESCCCOc1c(C)cc(Cl)c(C)c1CC(C)CC(N)=S
InChIInChI=1S/C16H24ClNOS/c1-5-6-19-16-11(3)9-14(17)12(4)13(16)7-10(2)8-15(18)20/h9-10H,5-8H2,1-4H3,(H2,18,20)
InChIKeyAZELGQHGFJKXPQ-UHFFFAOYSA-N
MW313.89 g/mol
LogP4.60
Rot. Bonds7

About 4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)-3-methylbutanethioamide

4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)-3-methylbutanethioamide (PubChem CID 83940733) has the molecular formula C16H24ClNOS and a molecular weight of 313.89 g/mol. Its IUPAC name is 4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)-3-methylbutanethioamide.

Molecular Properties

Compound Name4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)-3-methylbutanethioamide
PubChem CID83940733
Molecular FormulaC16H24ClNOS
Molecular Weight313.89 g/mol
Exact Mass313.13
IUPAC Name4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)-3-methylbutanethioamide
SMILESCCCOc1c(C)cc(Cl)c(C)c1CC(C)CC(N)=S
InChIInChI=1S/C16H24ClNOS/c1-5-6-19-16-11(3)9-14(17)12(4)13(16)7-10(2)8-15(18)20/h9-10H,5-8H2,1-4H3,(H2,18,20)
InChIKeyAZELGQHGFJKXPQ-UHFFFAOYSA-N
XLogP4.60
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.89
LogP ≤ 54.60
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-methyl-4-(2,3,6-trimethyl-4-propoxyphenyl)butanethioamide
CID 83939593
4-(2,6-dimethyl-4-propoxyphenyl)-3-methylbutanethioamide
CID 83940355
4-(3-chloro-6-ethoxy-2,4-dimethylphenyl)-3-methylbutanethioamide
CID 83937886
1-(3-chloro-2,5-dimethyl-6-propoxyphenyl)-N-methylmethanamine
CID 82552354
5-(3-chloro-2,5-dimethyl-6-propoxyphenyl)pentan-2-one
CID 83940685
3-(2,6-dimethyl-4-propoxyphenyl)butanethioamide
CID 83940351
1-chloro-2,5-dimethyl-3-[(Z)-pent-3-enyl]-4-propoxybenzene
CID 83940767
4-(5-fluoro-2-propoxyphenyl)-3-methylbutanethioamide
CID 83944175
1-chloro-4-ethoxy-2,5-dimethyl-3-[(Z)-2-methylhex-3-enyl]benzene
CID 83940649
3-chloro-2,5-dimethyl-6-propoxybenzoic acid
CID 82266755
4-(3-methoxy-4-propoxyphenyl)-3-methylbutanethioamide
CID 83938481
1-amino-4-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-2-ol
CID 83940650

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)-3-methylbutanethioamide?
The IUPAC name of 4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)-3-methylbutanethioamide (CID 83940733) is 4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)-3-methylbutanethioamide.
What is the SMILES notation for 4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)-3-methylbutanethioamide?
The canonical SMILES for 4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)-3-methylbutanethioamide is CCCOc1c(C)cc(Cl)c(C)c1CC(C)CC(N)=S.
What is the InChIKey of 4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)-3-methylbutanethioamide?
The InChIKey is AZELGQHGFJKXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNOS/c1-5-6-19-16-11(3)9-14(17)12(4)13(16)7-10(2)8-15(18)20/h9-10H,5-8H2,1-4H3,(H2,18,20).
What are the key properties of 4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)-3-methylbutanethioamide?
4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)-3-methylbutanethioamide has a molecular weight of 313.89 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)-3-methylbutanethioamide is sourced from PubChem (CID 83940733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).