3-ethoxy-4-(2-methoxypropoxy)benzenecarbothioamide

C13H19NO3S — CID 113382777

IUPAC3-ethoxy-4-(2-methoxypropoxy)benzenecarbothioamide
SMILESCCOc1cc(C(N)=S)ccc1OCC(C)OC
InChIInChI=1S/C13H19NO3S/c1-4-16-12-7-10(13(14)18)5-6-11(12)17-8-9(2)15-3/h5-7,9H,4,8H2,1-3H3,(H2,14,18)
InChIKeyPYZQVCQOIPHZJX-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.13
Rot. Bonds7

About 3-ethoxy-4-(2-methoxypropoxy)benzenecarbothioamide

3-ethoxy-4-(2-methoxypropoxy)benzenecarbothioamide (PubChem CID 113382777) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-ethoxy-4-(2-methoxypropoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-ethoxy-4-(2-methoxypropoxy)benzenecarbothioamide
PubChem CID113382777
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name3-ethoxy-4-(2-methoxypropoxy)benzenecarbothioamide
SMILESCCOc1cc(C(N)=S)ccc1OCC(C)OC
InChIInChI=1S/C13H19NO3S/c1-4-16-12-7-10(13(14)18)5-6-11(12)17-8-9(2)15-3/h5-7,9H,4,8H2,1-3H3,(H2,14,18)
InChIKeyPYZQVCQOIPHZJX-UHFFFAOYSA-N
XLogP2.13
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-carbamothioyl-2-ethoxyphenoxy)-N-(2-methylpropyl)acetamide
CID 61388239
4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide
CID 20985963
3-ethoxy-4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide
CID 20984163
3-(4-carbamothioyl-2-ethoxyphenoxy)-2,2-dimethylpropanoic acid
CID 79623798
ethyl 2-(4-carbamothioyl-2-ethoxyphenoxy)butanoate
CID 64663367
3-ethoxy-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide
CID 62126907
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide
CID 20988219
4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide
CID 20988291
3-ethoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
CID 20993050
3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzenecarbothioamide
CID 22681369
3,4,5-triethoxybenzenecarbothioamide
CID 82346489
2-methylpropyl 3,4-diethoxybenzoate
CID 82186382

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(2-methoxypropoxy)benzenecarbothioamide?
The IUPAC name of 3-ethoxy-4-(2-methoxypropoxy)benzenecarbothioamide (CID 113382777) is 3-ethoxy-4-(2-methoxypropoxy)benzenecarbothioamide.
What is the SMILES notation for 3-ethoxy-4-(2-methoxypropoxy)benzenecarbothioamide?
The canonical SMILES for 3-ethoxy-4-(2-methoxypropoxy)benzenecarbothioamide is CCOc1cc(C(N)=S)ccc1OCC(C)OC.
What is the InChIKey of 3-ethoxy-4-(2-methoxypropoxy)benzenecarbothioamide?
The InChIKey is PYZQVCQOIPHZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-4-16-12-7-10(13(14)18)5-6-11(12)17-8-9(2)15-3/h5-7,9H,4,8H2,1-3H3,(H2,14,18).
What are the key properties of 3-ethoxy-4-(2-methoxypropoxy)benzenecarbothioamide?
3-ethoxy-4-(2-methoxypropoxy)benzenecarbothioamide has a molecular weight of 269.37 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(2-methoxypropoxy)benzenecarbothioamide is sourced from PubChem (CID 113382777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).