4-methyl-3-(3-phenoxypropoxy)benzenecarbothioamide

C17H19NO2S — CID 107656189

IUPAC4-methyl-3-(3-phenoxypropoxy)benzenecarbothioamide
SMILESCc1ccc(C(N)=S)cc1OCCCOc1ccccc1
InChIInChI=1S/C17H19NO2S/c1-13-8-9-14(17(18)21)12-16(13)20-11-5-10-19-15-6-3-2-4-7-15/h2-4,6-9,12H,5,10-11H2,1H3,(H2,18,21)
InChIKeyAAFQHCLOPGBFDN-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.48
Rot. Bonds7

About 4-methyl-3-(3-phenoxypropoxy)benzenecarbothioamide

4-methyl-3-(3-phenoxypropoxy)benzenecarbothioamide (PubChem CID 107656189) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 4-methyl-3-(3-phenoxypropoxy)benzenecarbothioamide.

Molecular Properties

Compound Name4-methyl-3-(3-phenoxypropoxy)benzenecarbothioamide
PubChem CID107656189
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name4-methyl-3-(3-phenoxypropoxy)benzenecarbothioamide
SMILESCc1ccc(C(N)=S)cc1OCCCOc1ccccc1
InChIInChI=1S/C17H19NO2S/c1-13-8-9-14(17(18)21)12-16(13)20-11-5-10-19-15-6-3-2-4-7-15/h2-4,6-9,12H,5,10-11H2,1H3,(H2,18,21)
InChIKeyAAFQHCLOPGBFDN-UHFFFAOYSA-N
XLogP3.48
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.48
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

3-[3-(2-methylphenoxy)propoxy]benzenecarbothioamide
CID 43290985
3-[2-(2,5-dimethylphenoxy)ethoxy]benzenecarbothioamide
CID 20992152
4-methyl-3-(phenylmethoxymethoxy)benzenecarbothioamide
CID 107656356
4-methoxy-3-[2-(2-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20987436
4-methoxy-3-[2-(3-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20984249
4-methyl-3-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 107656607
3-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylpropanamide
CID 107656566
3-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683307
6-(3-phenoxypropylamino)pyridine-3-carbothioamide
CID 62380787
3-[(4-methoxyphenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656366
4-(2-hydroxyethoxy)-3-methylbenzenecarbothioamide
CID 60928966
4-[3-(3-fluorophenoxy)propoxy]benzenecarbothioamide
CID 43291028

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-phenoxypropoxy)benzenecarbothioamide?
The IUPAC name of 4-methyl-3-(3-phenoxypropoxy)benzenecarbothioamide (CID 107656189) is 4-methyl-3-(3-phenoxypropoxy)benzenecarbothioamide.
What is the SMILES notation for 4-methyl-3-(3-phenoxypropoxy)benzenecarbothioamide?
The canonical SMILES for 4-methyl-3-(3-phenoxypropoxy)benzenecarbothioamide is Cc1ccc(C(N)=S)cc1OCCCOc1ccccc1.
What is the InChIKey of 4-methyl-3-(3-phenoxypropoxy)benzenecarbothioamide?
The InChIKey is AAFQHCLOPGBFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-13-8-9-14(17(18)21)12-16(13)20-11-5-10-19-15-6-3-2-4-7-15/h2-4,6-9,12H,5,10-11H2,1H3,(H2,18,21).
What are the key properties of 4-methyl-3-(3-phenoxypropoxy)benzenecarbothioamide?
4-methyl-3-(3-phenoxypropoxy)benzenecarbothioamide has a molecular weight of 301.41 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-phenoxypropoxy)benzenecarbothioamide is sourced from PubChem (CID 107656189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).