4-(5-chloro-2-methoxyphenyl)butanethioamide

C11H14ClNOS — CID 83933152

IUPAC4-(5-chloro-2-methoxyphenyl)butanethioamide
SMILESCOc1ccc(Cl)cc1CCCC(N)=S
InChIInChI=1S/C11H14ClNOS/c1-14-10-6-5-9(12)7-8(10)3-2-4-11(13)15/h5-7H,2-4H2,1H3,(H2,13,15)
InChIKeyXJDKRNWWGSWGOU-UHFFFAOYSA-N
MW243.76 g/mol
LogP2.96
Rot. Bonds5

About 4-(5-chloro-2-methoxyphenyl)butanethioamide

4-(5-chloro-2-methoxyphenyl)butanethioamide (PubChem CID 83933152) has the molecular formula C11H14ClNOS and a molecular weight of 243.76 g/mol. Its IUPAC name is 4-(5-chloro-2-methoxyphenyl)butanethioamide.

Molecular Properties

Compound Name4-(5-chloro-2-methoxyphenyl)butanethioamide
PubChem CID83933152
Molecular FormulaC11H14ClNOS
Molecular Weight243.76 g/mol
Exact Mass243.05
IUPAC Name4-(5-chloro-2-methoxyphenyl)butanethioamide
SMILESCOc1ccc(Cl)cc1CCCC(N)=S
InChIInChI=1S/C11H14ClNOS/c1-14-10-6-5-9(12)7-8(10)3-2-4-11(13)15/h5-7H,2-4H2,1H3,(H2,13,15)
InChIKeyXJDKRNWWGSWGOU-UHFFFAOYSA-N
XLogP2.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.76
LogP ≤ 52.96
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-(5-chloro-2-methoxyphenyl)butan-1-ol
CID 64513423
4-(3-chloro-4-methoxyphenyl)butanethioamide
CID 83928516
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212
2-[2-(5-chloro-2-methoxyphenyl)ethyl]guanidine
CID 95447663
4-(4-methoxy-3-propan-2-ylphenyl)butanethioamide
CID 83926834
1-[3-(5-chloro-2-methoxyphenyl)propyl]cyclopropan-1-amine
CID 83912543
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
4-[2-methoxy-4-(trifluoromethyl)phenyl]butanethioamide
CID 83921419
2-[(5-chloro-2-methoxyphenyl)methyl]guanidine
CID 82284451
4-(4-chloro-2-methoxyphenyl)butan-1-ol
CID 59192502
6-(5-chloro-2-methoxyphenyl)-N-ethylhexan-1-amine
CID 104544671
5-(5-chloro-2-methoxyphenyl)-N-methylpentan-2-amine
CID 64503076

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methoxyphenyl)butanethioamide?
The IUPAC name of 4-(5-chloro-2-methoxyphenyl)butanethioamide (CID 83933152) is 4-(5-chloro-2-methoxyphenyl)butanethioamide.
What is the SMILES notation for 4-(5-chloro-2-methoxyphenyl)butanethioamide?
The canonical SMILES for 4-(5-chloro-2-methoxyphenyl)butanethioamide is COc1ccc(Cl)cc1CCCC(N)=S.
What is the InChIKey of 4-(5-chloro-2-methoxyphenyl)butanethioamide?
The InChIKey is XJDKRNWWGSWGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNOS/c1-14-10-6-5-9(12)7-8(10)3-2-4-11(13)15/h5-7H,2-4H2,1H3,(H2,13,15).
What are the key properties of 4-(5-chloro-2-methoxyphenyl)butanethioamide?
4-(5-chloro-2-methoxyphenyl)butanethioamide has a molecular weight of 243.76 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methoxyphenyl)butanethioamide is sourced from PubChem (CID 83933152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).