3-(4-propylsulfanylphenyl)butanethioamide

C13H19NS2 — CID 83935728

IUPAC3-(4-propylsulfanylphenyl)butanethioamide
SMILESCCCSc1ccc(C(C)CC(N)=S)cc1
InChIInChI=1S/C13H19NS2/c1-3-8-16-12-6-4-11(5-7-12)10(2)9-13(14)15/h4-7,10H,3,8-9H2,1-2H3,(H2,14,15)
InChIKeyOIUYHAPQBUICCB-UHFFFAOYSA-N
MW253.44 g/mol
LogP3.97
Rot. Bonds6

About 3-(4-propylsulfanylphenyl)butanethioamide

3-(4-propylsulfanylphenyl)butanethioamide (PubChem CID 83935728) has the molecular formula C13H19NS2 and a molecular weight of 253.44 g/mol. Its IUPAC name is 3-(4-propylsulfanylphenyl)butanethioamide.

Molecular Properties

Compound Name3-(4-propylsulfanylphenyl)butanethioamide
PubChem CID83935728
Molecular FormulaC13H19NS2
Molecular Weight253.44 g/mol
Exact Mass253.10
IUPAC Name3-(4-propylsulfanylphenyl)butanethioamide
SMILESCCCSc1ccc(C(C)CC(N)=S)cc1
InChIInChI=1S/C13H19NS2/c1-3-8-16-12-6-4-11(5-7-12)10(2)9-13(14)15/h4-7,10H,3,8-9H2,1-2H3,(H2,14,15)
InChIKeyOIUYHAPQBUICCB-UHFFFAOYSA-N
XLogP3.97
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.44
LogP ≤ 53.97
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-(4-propan-2-ylphenyl)butanethioamide
CID 83939082
2-(4-butylsulfanylphenyl)propan-1-ol
CID 57315004
3-(4-phenoxyphenyl)butanethioamide
CID 83938971
2-[2-(4-propylsulfanylphenyl)propyl]cyclopropane-1-carboxylic acid
CID 83935803
3-(4-phenylmethoxyphenyl)butanethioamide
CID 83932935
1-methyl-4-[3-(4-methylphenyl)butylsulfanyl]benzene
CID 146617256
4-(4-propylsulfanylphenyl)phenol
CID 70387608
3-(3-bromophenyl)butanethioamide
CID 83924012
1-bromo-4-propylsulfanylbenzene;hydrofluoride
CID 174332462
1-tert-butyl-4-propylsulfanylbenzene
CID 86200196
1-propylsulfanyl-4-(4-propylsulfanylphenoxy)benzene
CID 3090414
4-propylsulfanylpyridine-2-carbothioamide
CID 3001426

Frequently Asked Questions

What is the IUPAC name of 3-(4-propylsulfanylphenyl)butanethioamide?
The IUPAC name of 3-(4-propylsulfanylphenyl)butanethioamide (CID 83935728) is 3-(4-propylsulfanylphenyl)butanethioamide.
What is the SMILES notation for 3-(4-propylsulfanylphenyl)butanethioamide?
The canonical SMILES for 3-(4-propylsulfanylphenyl)butanethioamide is CCCSc1ccc(C(C)CC(N)=S)cc1.
What is the InChIKey of 3-(4-propylsulfanylphenyl)butanethioamide?
The InChIKey is OIUYHAPQBUICCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS2/c1-3-8-16-12-6-4-11(5-7-12)10(2)9-13(14)15/h4-7,10H,3,8-9H2,1-2H3,(H2,14,15).
What are the key properties of 3-(4-propylsulfanylphenyl)butanethioamide?
3-(4-propylsulfanylphenyl)butanethioamide has a molecular weight of 253.44 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propylsulfanylphenyl)butanethioamide is sourced from PubChem (CID 83935728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).