5-chloro-2-(2,3,6-trimethylphenoxy)benzenecarbothioamide

C16H16ClNOS — CID 63517915

IUPAC5-chloro-2-(2,3,6-trimethylphenoxy)benzenecarbothioamide
SMILESCc1ccc(C)c(Oc2ccc(Cl)cc2C(N)=S)c1C
InChIInChI=1S/C16H16ClNOS/c1-9-4-5-10(2)15(11(9)3)19-14-7-6-12(17)8-13(14)16(18)20/h4-8H,1-3H3,(H2,18,20)
InChIKeyVQRMJIQHNMCVGD-UHFFFAOYSA-N
MW305.83 g/mol
LogP4.69
Rot. Bonds3

About 5-chloro-2-(2,3,6-trimethylphenoxy)benzenecarbothioamide

5-chloro-2-(2,3,6-trimethylphenoxy)benzenecarbothioamide (PubChem CID 63517915) has the molecular formula C16H16ClNOS and a molecular weight of 305.83 g/mol. Its IUPAC name is 5-chloro-2-(2,3,6-trimethylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-(2,3,6-trimethylphenoxy)benzenecarbothioamide
PubChem CID63517915
Molecular FormulaC16H16ClNOS
Molecular Weight305.83 g/mol
Exact Mass305.06
IUPAC Name5-chloro-2-(2,3,6-trimethylphenoxy)benzenecarbothioamide
SMILESCc1ccc(C)c(Oc2ccc(Cl)cc2C(N)=S)c1C
InChIInChI=1S/C16H16ClNOS/c1-9-4-5-10(2)15(11(9)3)19-14-7-6-12(17)8-13(14)16(18)20/h4-8H,1-3H3,(H2,18,20)
InChIKeyVQRMJIQHNMCVGD-UHFFFAOYSA-N
XLogP4.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 54.69
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-chloro-N'-hydroxy-2-(2,3,6-trimethylphenoxy)benzenecarboximidamide
CID 76997712
5-chloro-2-(2,6-dimethoxyphenoxy)benzenecarbothioamide
CID 62492869
4-chloro-2-(2,3-dimethylphenoxy)benzenecarbothioamide
CID 63518061
5-chloro-2-(2,4,5-trichlorophenoxy)benzenecarbothioamide
CID 63519450
5-chloro-2-(3-chlorophenoxy)benzenecarbothioamide
CID 63520511
2-methyl-4-(2,3,6-trimethylphenoxy)benzenecarbothioamide
CID 81278245
5-chloro-2-(4-ethylphenoxy)benzenecarbothioamide
CID 63518243
4-chloro-2-(4-methylphenoxy)benzenecarbothioamide
CID 63092156
5-chloro-2-(4-propylphenoxy)benzenecarbothioamide
CID 63518437
ethyl 2-(2-carbamothioyl-5-chlorophenoxy)propanoate
CID 113277353
4-chloro-2-(2-chloro-5-methylphenoxy)benzenecarbothioamide
CID 63520175
4-chloro-2-(2-fluoro-5-methylphenoxy)benzenecarbothioamide
CID 64856176

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2,3,6-trimethylphenoxy)benzenecarbothioamide?
The IUPAC name of 5-chloro-2-(2,3,6-trimethylphenoxy)benzenecarbothioamide (CID 63517915) is 5-chloro-2-(2,3,6-trimethylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-(2,3,6-trimethylphenoxy)benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-(2,3,6-trimethylphenoxy)benzenecarbothioamide is Cc1ccc(C)c(Oc2ccc(Cl)cc2C(N)=S)c1C.
What is the InChIKey of 5-chloro-2-(2,3,6-trimethylphenoxy)benzenecarbothioamide?
The InChIKey is VQRMJIQHNMCVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNOS/c1-9-4-5-10(2)15(11(9)3)19-14-7-6-12(17)8-13(14)16(18)20/h4-8H,1-3H3,(H2,18,20).
What are the key properties of 5-chloro-2-(2,3,6-trimethylphenoxy)benzenecarbothioamide?
5-chloro-2-(2,3,6-trimethylphenoxy)benzenecarbothioamide has a molecular weight of 305.83 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2,3,6-trimethylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 63517915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).