2-methyl-4-(2,3,6-trimethylphenoxy)benzenecarbothioamide

C17H19NOS — CID 81278245

IUPAC2-methyl-4-(2,3,6-trimethylphenoxy)benzenecarbothioamide
SMILESCc1cc(Oc2c(C)ccc(C)c2C)ccc1C(N)=S
InChIInChI=1S/C17H19NOS/c1-10-5-6-11(2)16(13(10)4)19-14-7-8-15(17(18)20)12(3)9-14/h5-9H,1-4H3,(H2,18,20)
InChIKeyIPWQRJVINZZQPP-UHFFFAOYSA-N
MW285.41 g/mol
LogP4.35
Rot. Bonds3

About 2-methyl-4-(2,3,6-trimethylphenoxy)benzenecarbothioamide

2-methyl-4-(2,3,6-trimethylphenoxy)benzenecarbothioamide (PubChem CID 81278245) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-methyl-4-(2,3,6-trimethylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-(2,3,6-trimethylphenoxy)benzenecarbothioamide
PubChem CID81278245
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name2-methyl-4-(2,3,6-trimethylphenoxy)benzenecarbothioamide
SMILESCc1cc(Oc2c(C)ccc(C)c2C)ccc1C(N)=S
InChIInChI=1S/C17H19NOS/c1-10-5-6-11(2)16(13(10)4)19-14-7-8-15(17(18)20)12(3)9-14/h5-9H,1-4H3,(H2,18,20)
InChIKeyIPWQRJVINZZQPP-UHFFFAOYSA-N
XLogP4.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethoxyphenoxy)-2-methylbenzenecarbothioamide
CID 81277177
5-chloro-2-(2,3,6-trimethylphenoxy)benzenecarbothioamide
CID 63517915
2-bromo-4-(3,4-dimethylphenoxy)benzenecarbothioamide
CID 107278286
2-(3,4-dimethylphenoxy)-4-methylbenzenecarbothioamide
CID 62301441
4-(2-fluoro-5-methylphenoxy)-2-methylbenzenecarbothioamide
CID 81277338
4-(2,4-difluorophenoxy)-2-methylbenzenecarbothioamide
CID 81277855
4-[2-(hydroxymethyl)phenoxy]-2-methylbenzenecarbothioamide
CID 81277565
4-(3-bromo-5-fluorophenoxy)-2-methylbenzenecarbothioamide
CID 81331604
4-(4-bromo-2-chlorophenoxy)-2-methylbenzenecarbothioamide
CID 81278085
methyl 2-amino-5-(2,3,6-trimethylphenoxy)benzoate
CID 63423643
4-cycloheptyloxy-2-methylbenzenecarbothioamide
CID 81277562
4-hexoxy-2-methylbenzenecarbothioamide
CID 81277711

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2,3,6-trimethylphenoxy)benzenecarbothioamide?
The IUPAC name of 2-methyl-4-(2,3,6-trimethylphenoxy)benzenecarbothioamide (CID 81278245) is 2-methyl-4-(2,3,6-trimethylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-(2,3,6-trimethylphenoxy)benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-(2,3,6-trimethylphenoxy)benzenecarbothioamide is Cc1cc(Oc2c(C)ccc(C)c2C)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-(2,3,6-trimethylphenoxy)benzenecarbothioamide?
The InChIKey is IPWQRJVINZZQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-10-5-6-11(2)16(13(10)4)19-14-7-8-15(17(18)20)12(3)9-14/h5-9H,1-4H3,(H2,18,20).
What are the key properties of 2-methyl-4-(2,3,6-trimethylphenoxy)benzenecarbothioamide?
2-methyl-4-(2,3,6-trimethylphenoxy)benzenecarbothioamide has a molecular weight of 285.41 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2,3,6-trimethylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 81278245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).