4-(4-methoxy-3-propan-2-ylphenyl)butanethioamide

C14H21NOS — CID 83926834

IUPAC4-(4-methoxy-3-propan-2-ylphenyl)butanethioamide
SMILESCOc1ccc(CCCC(N)=S)cc1C(C)C
InChIInChI=1S/C14H21NOS/c1-10(2)12-9-11(5-4-6-14(15)17)7-8-13(12)16-3/h7-10H,4-6H2,1-3H3,(H2,15,17)
InChIKeyOOHVLQUNJQMBAN-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.43
Rot. Bonds6

About 4-(4-methoxy-3-propan-2-ylphenyl)butanethioamide

4-(4-methoxy-3-propan-2-ylphenyl)butanethioamide (PubChem CID 83926834) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 4-(4-methoxy-3-propan-2-ylphenyl)butanethioamide.

Molecular Properties

Compound Name4-(4-methoxy-3-propan-2-ylphenyl)butanethioamide
PubChem CID83926834
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name4-(4-methoxy-3-propan-2-ylphenyl)butanethioamide
SMILESCOc1ccc(CCCC(N)=S)cc1C(C)C
InChIInChI=1S/C14H21NOS/c1-10(2)12-9-11(5-4-6-14(15)17)7-8-13(12)16-3/h7-10H,4-6H2,1-3H3,(H2,15,17)
InChIKeyOOHVLQUNJQMBAN-UHFFFAOYSA-N
XLogP3.43
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.43
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

4-(3-chloro-4-methoxyphenyl)butanethioamide
CID 83928516
4-(4-methoxy-3-propan-2-ylphenyl)butanoic acid
CID 10060027
1-methoxy-4-(4-methylpentyl)-2-propan-2-ylbenzene
CID 163377100
3-(4-methoxy-3-propan-2-ylphenyl)-N-methylpropan-1-amine
CID 94683968
6-(4-methoxy-3-propan-2-ylphenyl)hexan-3-amine
CID 83926840
2-(4-methoxy-3-propan-2-ylphenyl)ethanethiol
CID 82126770
4-(5-chloro-2-methoxyphenyl)butanethioamide
CID 83933152
5-(4-methoxy-3-propan-2-ylphenyl)pentane-2,3-diol
CID 83926893
ethane;4-ethyl-1-methoxy-2-propan-2-ylbenzene
CID 142904344
1-methoxy-4-[12-(4-methoxy-3-phenylphenyl)dodecyl]-2-propan-2-ylbenzene
CID 11569608
N-(chloromethyl)-2-(4-methoxy-3-propan-2-ylphenyl)-N-methylethanamine
CID 115263486
4-[3-(difluoromethyl)-4-methoxyphenyl]butan-1-amine
CID 117330457

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-3-propan-2-ylphenyl)butanethioamide?
The IUPAC name of 4-(4-methoxy-3-propan-2-ylphenyl)butanethioamide (CID 83926834) is 4-(4-methoxy-3-propan-2-ylphenyl)butanethioamide.
What is the SMILES notation for 4-(4-methoxy-3-propan-2-ylphenyl)butanethioamide?
The canonical SMILES for 4-(4-methoxy-3-propan-2-ylphenyl)butanethioamide is COc1ccc(CCCC(N)=S)cc1C(C)C.
What is the InChIKey of 4-(4-methoxy-3-propan-2-ylphenyl)butanethioamide?
The InChIKey is OOHVLQUNJQMBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-10(2)12-9-11(5-4-6-14(15)17)7-8-13(12)16-3/h7-10H,4-6H2,1-3H3,(H2,15,17).
What are the key properties of 4-(4-methoxy-3-propan-2-ylphenyl)butanethioamide?
4-(4-methoxy-3-propan-2-ylphenyl)butanethioamide has a molecular weight of 251.39 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3-propan-2-ylphenyl)butanethioamide is sourced from PubChem (CID 83926834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).