4-(3-pentoxypropoxy)benzenecarbothioamide

C15H23NO2S — CID 43291486

IUPAC4-(3-pentoxypropoxy)benzenecarbothioamide
SMILESCCCCCOCCCOc1ccc(C(N)=S)cc1
InChIInChI=1S/C15H23NO2S/c1-2-3-4-10-17-11-5-12-18-14-8-6-13(7-9-14)15(16)19/h6-9H,2-5,10-12H2,1H3,(H2,16,19)
InChIKeyWRRCIKSGFDWMTB-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.30
Rot. Bonds10

About 4-(3-pentoxypropoxy)benzenecarbothioamide

4-(3-pentoxypropoxy)benzenecarbothioamide (PubChem CID 43291486) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 4-(3-pentoxypropoxy)benzenecarbothioamide.

Molecular Properties

Compound Name4-(3-pentoxypropoxy)benzenecarbothioamide
PubChem CID43291486
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name4-(3-pentoxypropoxy)benzenecarbothioamide
SMILESCCCCCOCCCOc1ccc(C(N)=S)cc1
InChIInChI=1S/C15H23NO2S/c1-2-3-4-10-17-11-5-12-18-14-8-6-13(7-9-14)15(16)19/h6-9H,2-5,10-12H2,1H3,(H2,16,19)
InChIKeyWRRCIKSGFDWMTB-UHFFFAOYSA-N
XLogP3.30
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-4-(2-pentoxyethoxy)benzenecarboximidamide
CID 61299054
4-[3-(4-methylcyclohexyl)oxypropoxy]benzenecarbothioamide
CID 43291210
[4-(3-pentoxypropoxy)phenyl]methanamine
CID 43275017
1,4-dipentoxybenzene
CID 18314717
4-(4-propoxyanilino)benzenecarbothioamide
CID 62327993
1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
CID 177402609
4-[2-[methyl(propyl)amino]ethoxy]benzenecarbothioamide
CID 43290676
2-[4-(2-butoxyethoxy)phenyl]ethanethioamide
CID 43291475
ethyl 4-(2-octoxyethoxy)benzoate
CID 10064743
4-[3-(cyclohexylmethoxy)propoxy]benzenecarbothioamide
CID 62383372
6-(2-butoxyethoxy)pyridine-3-carbothioamide
CID 29001986
4-(2-pentoxyethoxy)aniline
CID 43274923

Frequently Asked Questions

What is the IUPAC name of 4-(3-pentoxypropoxy)benzenecarbothioamide?
The IUPAC name of 4-(3-pentoxypropoxy)benzenecarbothioamide (CID 43291486) is 4-(3-pentoxypropoxy)benzenecarbothioamide.
What is the SMILES notation for 4-(3-pentoxypropoxy)benzenecarbothioamide?
The canonical SMILES for 4-(3-pentoxypropoxy)benzenecarbothioamide is CCCCCOCCCOc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-(3-pentoxypropoxy)benzenecarbothioamide?
The InChIKey is WRRCIKSGFDWMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-2-3-4-10-17-11-5-12-18-14-8-6-13(7-9-14)15(16)19/h6-9H,2-5,10-12H2,1H3,(H2,16,19).
What are the key properties of 4-(3-pentoxypropoxy)benzenecarbothioamide?
4-(3-pentoxypropoxy)benzenecarbothioamide has a molecular weight of 281.42 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-pentoxypropoxy)benzenecarbothioamide is sourced from PubChem (CID 43291486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).