4-(5-methyl-2-propoxyphenyl)butanethioamide

C14H21NOS — CID 83933530

IUPAC4-(5-methyl-2-propoxyphenyl)butanethioamide
SMILESCCCOc1ccc(C)cc1CCCC(N)=S
InChIInChI=1S/C14H21NOS/c1-3-9-16-13-8-7-11(2)10-12(13)5-4-6-14(15)17/h7-8,10H,3-6,9H2,1-2H3,(H2,15,17)
InChIKeyFWUQMURKYAATDM-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.39
Rot. Bonds7

About 4-(5-methyl-2-propoxyphenyl)butanethioamide

4-(5-methyl-2-propoxyphenyl)butanethioamide (PubChem CID 83933530) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 4-(5-methyl-2-propoxyphenyl)butanethioamide.

Molecular Properties

Compound Name4-(5-methyl-2-propoxyphenyl)butanethioamide
PubChem CID83933530
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name4-(5-methyl-2-propoxyphenyl)butanethioamide
SMILESCCCOc1ccc(C)cc1CCCC(N)=S
InChIInChI=1S/C14H21NOS/c1-3-9-16-13-8-7-11(2)10-12(13)5-4-6-14(15)17/h7-8,10H,3-6,9H2,1-2H3,(H2,15,17)
InChIKeyFWUQMURKYAATDM-UHFFFAOYSA-N
XLogP3.39
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.39
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

N,N-dimethyl-3-(5-methyl-2-propoxyphenyl)propan-1-amine
CID 170866592
4-(2-fluoro-4,5-dipropoxyphenyl)butanethioamide
CID 83923221
4-(5-methyl-2-propoxyphenyl)-1-piperazin-1-ylbutan-1-one
CID 83933517
4-(2-bromo-4-methylphenyl)butanethioamide
CID 83924462
3-(2,5-dimethyl-4-propoxyphenyl)propanethioamide
CID 83940971
3-(2-bromo-4-methylphenoxy)propanethioamide
CID 28602618
1-butoxy-2-ethyl-4-methylbenzene
CID 20826275
4-(2-tert-butyl-5-methylphenoxy)butanethioamide
CID 29013024
4-(3,5-dichloro-2-propoxyphenyl)butanethioamide
CID 83941328
N-methyl-1-(5-methyl-2-propoxyphenyl)methanamine
CID 63323239
2-(2-butoxy-5-methylphenyl)acetic acid
CID 82051975
N-[(5-methyl-2-propoxyphenyl)methyl]butan-1-amine
CID 97179196

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-2-propoxyphenyl)butanethioamide?
The IUPAC name of 4-(5-methyl-2-propoxyphenyl)butanethioamide (CID 83933530) is 4-(5-methyl-2-propoxyphenyl)butanethioamide.
What is the SMILES notation for 4-(5-methyl-2-propoxyphenyl)butanethioamide?
The canonical SMILES for 4-(5-methyl-2-propoxyphenyl)butanethioamide is CCCOc1ccc(C)cc1CCCC(N)=S.
What is the InChIKey of 4-(5-methyl-2-propoxyphenyl)butanethioamide?
The InChIKey is FWUQMURKYAATDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-3-9-16-13-8-7-11(2)10-12(13)5-4-6-14(15)17/h7-8,10H,3-6,9H2,1-2H3,(H2,15,17).
What are the key properties of 4-(5-methyl-2-propoxyphenyl)butanethioamide?
4-(5-methyl-2-propoxyphenyl)butanethioamide has a molecular weight of 251.39 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-2-propoxyphenyl)butanethioamide is sourced from PubChem (CID 83933530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).