4-(3,5-dichloro-2-propoxyphenyl)butanethioamide

C13H17Cl2NOS — CID 83941328

IUPAC4-(3,5-dichloro-2-propoxyphenyl)butanethioamide
SMILESCCCOc1c(Cl)cc(Cl)cc1CCCC(N)=S
InChIInChI=1S/C13H17Cl2NOS/c1-2-6-17-13-9(4-3-5-12(16)18)7-10(14)8-11(13)15/h7-8H,2-6H2,1H3,(H2,16,18)
InChIKeyYXVZBTDVSSBJKZ-UHFFFAOYSA-N
MW306.26 g/mol
LogP4.39
Rot. Bonds7

About 4-(3,5-dichloro-2-propoxyphenyl)butanethioamide

4-(3,5-dichloro-2-propoxyphenyl)butanethioamide (PubChem CID 83941328) has the molecular formula C13H17Cl2NOS and a molecular weight of 306.26 g/mol. Its IUPAC name is 4-(3,5-dichloro-2-propoxyphenyl)butanethioamide.

Molecular Properties

Compound Name4-(3,5-dichloro-2-propoxyphenyl)butanethioamide
PubChem CID83941328
Molecular FormulaC13H17Cl2NOS
Molecular Weight306.26 g/mol
Exact Mass305.04
IUPAC Name4-(3,5-dichloro-2-propoxyphenyl)butanethioamide
SMILESCCCOc1c(Cl)cc(Cl)cc1CCCC(N)=S
InChIInChI=1S/C13H17Cl2NOS/c1-2-6-17-13-9(4-3-5-12(16)18)7-10(14)8-11(13)15/h7-8H,2-6H2,1H3,(H2,16,18)
InChIKeyYXVZBTDVSSBJKZ-UHFFFAOYSA-N
XLogP4.39
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 54.39
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

5-(2,4,6-trichlorophenoxy)pentanethioamide
CID 54966446
3-(3,5-dichloro-2-propoxyphenyl)propanoic acid
CID 82267091
6-(3,5-dichloro-2-propoxyphenyl)hexan-3-amine
CID 83941333
2-[2-(3,5-dichloro-2-propoxyphenyl)ethyl]propane-1,3-diol
CID 83941330
4-amino-1-(3,5-dichloro-2-propoxyphenyl)pentan-3-ol
CID 83941378
2-(3,5-dichloro-2-nonoxyphenyl)ethanamine
CID 63421467
4-(3,5-dichloro-2-propoxyphenyl)butane-1,2-diol
CID 83941376
4-(2-fluoro-4,5-dipropoxyphenyl)butanethioamide
CID 83923221
4-(5-methyl-2-propoxyphenyl)butanethioamide
CID 83933530
(3,5-dichloro-2-octoxyphenyl)methanamine
CID 43515616
3,5-dichloro-2-propoxyphenol
CID 82267104
1-[2-(3,5-dichloro-2-propoxyphenyl)ethyl]piperazine
CID 82267120

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloro-2-propoxyphenyl)butanethioamide?
The IUPAC name of 4-(3,5-dichloro-2-propoxyphenyl)butanethioamide (CID 83941328) is 4-(3,5-dichloro-2-propoxyphenyl)butanethioamide.
What is the SMILES notation for 4-(3,5-dichloro-2-propoxyphenyl)butanethioamide?
The canonical SMILES for 4-(3,5-dichloro-2-propoxyphenyl)butanethioamide is CCCOc1c(Cl)cc(Cl)cc1CCCC(N)=S.
What is the InChIKey of 4-(3,5-dichloro-2-propoxyphenyl)butanethioamide?
The InChIKey is YXVZBTDVSSBJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NOS/c1-2-6-17-13-9(4-3-5-12(16)18)7-10(14)8-11(13)15/h7-8H,2-6H2,1H3,(H2,16,18).
What are the key properties of 4-(3,5-dichloro-2-propoxyphenyl)butanethioamide?
4-(3,5-dichloro-2-propoxyphenyl)butanethioamide has a molecular weight of 306.26 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichloro-2-propoxyphenyl)butanethioamide is sourced from PubChem (CID 83941328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).