3-butan-2-yloxy-5-methoxybenzenecarbothioamide

C12H17NO2S — CID 103567251

IUPAC3-butan-2-yloxy-5-methoxybenzenecarbothioamide
SMILESCCC(C)Oc1cc(OC)cc(C(N)=S)c1
InChIInChI=1S/C12H17NO2S/c1-4-8(2)15-11-6-9(12(13)16)5-10(7-11)14-3/h5-8H,4H2,1-3H3,(H2,13,16)
InChIKeyOUPGNRWROZZVPC-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.51
Rot. Bonds5

About 3-butan-2-yloxy-5-methoxybenzenecarbothioamide

3-butan-2-yloxy-5-methoxybenzenecarbothioamide (PubChem CID 103567251) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-butan-2-yloxy-5-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name3-butan-2-yloxy-5-methoxybenzenecarbothioamide
PubChem CID103567251
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name3-butan-2-yloxy-5-methoxybenzenecarbothioamide
SMILESCCC(C)Oc1cc(OC)cc(C(N)=S)c1
InChIInChI=1S/C12H17NO2S/c1-4-8(2)15-11-6-9(12(13)16)5-10(7-11)14-3/h5-8H,4H2,1-3H3,(H2,13,16)
InChIKeyOUPGNRWROZZVPC-UHFFFAOYSA-N
XLogP2.51
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-5-(4-methoxybutan-2-yloxy)benzenecarbothioamide
CID 103567342
3-butan-2-yloxybenzenecarbothioamide
CID 43209213
3-heptoxy-5-methoxybenzenecarbothioamide
CID 103567277
3-methoxy-5-octoxybenzenecarbothioamide
CID 103567279
3-methoxy-5-pentan-2-yloxybenzenecarboximidamide
CID 107892959
3-methoxy-5-(2-propoxyethoxy)benzenecarbothioamide
CID 106452870
3-(2-ethylsulfanylethoxy)-5-methoxybenzenecarbothioamide
CID 103567341
butan-2-yl 3,5-dimethoxybenzenecarboperoxoate
CID 173266268
3-(3,3-dimethylbutoxy)-5-methoxybenzenecarbothioamide
CID 103567292
3-(3,5-dimethoxyphenoxy)butan-1-ol
CID 112508096
2-(3-carbamothioyl-5-methoxyphenoxy)-N-(2-methylpropyl)acetamide
CID 103567401
3-methoxy-5-(3-pyrrolidin-1-ylpropoxy)benzenecarbothioamide
CID 103567203

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-5-methoxybenzenecarbothioamide?
The IUPAC name of 3-butan-2-yloxy-5-methoxybenzenecarbothioamide (CID 103567251) is 3-butan-2-yloxy-5-methoxybenzenecarbothioamide.
What is the SMILES notation for 3-butan-2-yloxy-5-methoxybenzenecarbothioamide?
The canonical SMILES for 3-butan-2-yloxy-5-methoxybenzenecarbothioamide is CCC(C)Oc1cc(OC)cc(C(N)=S)c1.
What is the InChIKey of 3-butan-2-yloxy-5-methoxybenzenecarbothioamide?
The InChIKey is OUPGNRWROZZVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-4-8(2)15-11-6-9(12(13)16)5-10(7-11)14-3/h5-8H,4H2,1-3H3,(H2,13,16).
What are the key properties of 3-butan-2-yloxy-5-methoxybenzenecarbothioamide?
3-butan-2-yloxy-5-methoxybenzenecarbothioamide has a molecular weight of 239.34 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-5-methoxybenzenecarbothioamide is sourced from PubChem (CID 103567251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).