3-methoxy-5-(4-methoxybutan-2-yloxy)benzenecarbothioamide

C13H19NO3S — CID 103567342

IUPAC3-methoxy-5-(4-methoxybutan-2-yloxy)benzenecarbothioamide
SMILESCOCCC(C)Oc1cc(OC)cc(C(N)=S)c1
InChIInChI=1S/C13H19NO3S/c1-9(4-5-15-2)17-12-7-10(13(14)18)6-11(8-12)16-3/h6-9H,4-5H2,1-3H3,(H2,14,18)
InChIKeyPDXXOBJZJMQHGD-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.13
Rot. Bonds7

About 3-methoxy-5-(4-methoxybutan-2-yloxy)benzenecarbothioamide

3-methoxy-5-(4-methoxybutan-2-yloxy)benzenecarbothioamide (PubChem CID 103567342) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-methoxy-5-(4-methoxybutan-2-yloxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-methoxy-5-(4-methoxybutan-2-yloxy)benzenecarbothioamide
PubChem CID103567342
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name3-methoxy-5-(4-methoxybutan-2-yloxy)benzenecarbothioamide
SMILESCOCCC(C)Oc1cc(OC)cc(C(N)=S)c1
InChIInChI=1S/C13H19NO3S/c1-9(4-5-15-2)17-12-7-10(13(14)18)6-11(8-12)16-3/h6-9H,4-5H2,1-3H3,(H2,14,18)
InChIKeyPDXXOBJZJMQHGD-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

3-butan-2-yloxy-5-methoxybenzenecarbothioamide
CID 103567251
3-(3,5-dimethoxyphenoxy)butan-1-ol
CID 112508096
3-methoxy-5-pentan-2-yloxybenzenecarboximidamide
CID 107892959
3-heptoxy-5-methoxybenzenecarbothioamide
CID 103567277
3-(3,3-dimethylbutoxy)-5-methoxybenzenecarbothioamide
CID 103567292
3-methoxy-5-octoxybenzenecarbothioamide
CID 103567279
3-methoxy-5-(2-propoxyethoxy)benzenecarbothioamide
CID 106452870
3-(2-ethylsulfanylethoxy)-5-methoxybenzenecarbothioamide
CID 103567341
2-(3-carbamothioyl-5-methoxyphenoxy)-N-(3-methylbutyl)acetamide
CID 103567236
2-(3-carbamothioyl-5-methoxyphenoxy)-N-(2-methylpropyl)acetamide
CID 103567401
3-methoxy-5-(3-pyrrolidin-1-ylpropoxy)benzenecarbothioamide
CID 103567203
2-amino-5-(4-methoxybutan-2-yloxy)benzoic acid
CID 107076827

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(4-methoxybutan-2-yloxy)benzenecarbothioamide?
The IUPAC name of 3-methoxy-5-(4-methoxybutan-2-yloxy)benzenecarbothioamide (CID 103567342) is 3-methoxy-5-(4-methoxybutan-2-yloxy)benzenecarbothioamide.
What is the SMILES notation for 3-methoxy-5-(4-methoxybutan-2-yloxy)benzenecarbothioamide?
The canonical SMILES for 3-methoxy-5-(4-methoxybutan-2-yloxy)benzenecarbothioamide is COCCC(C)Oc1cc(OC)cc(C(N)=S)c1.
What is the InChIKey of 3-methoxy-5-(4-methoxybutan-2-yloxy)benzenecarbothioamide?
The InChIKey is PDXXOBJZJMQHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-9(4-5-15-2)17-12-7-10(13(14)18)6-11(8-12)16-3/h6-9H,4-5H2,1-3H3,(H2,14,18).
What are the key properties of 3-methoxy-5-(4-methoxybutan-2-yloxy)benzenecarbothioamide?
3-methoxy-5-(4-methoxybutan-2-yloxy)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-methoxy-5-(4-methoxybutan-2-yloxy)benzenecarbothioamide is sourced from PubChem (CID 103567342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).