2-(3,5-dimethylphenoxy)-4-methylbenzenecarbothioamide

C16H17NOS — CID 55224434

IUPAC2-(3,5-dimethylphenoxy)-4-methylbenzenecarbothioamide
SMILESCc1cc(C)cc(Oc2cc(C)ccc2C(N)=S)c1
InChIInChI=1S/C16H17NOS/c1-10-4-5-14(16(17)19)15(9-10)18-13-7-11(2)6-12(3)8-13/h4-9H,1-3H3,(H2,17,19)
InChIKeyDDPUTVJRUQUFKW-UHFFFAOYSA-N
MW271.39 g/mol
LogP4.04
Rot. Bonds3

About 2-(3,5-dimethylphenoxy)-4-methylbenzenecarbothioamide

2-(3,5-dimethylphenoxy)-4-methylbenzenecarbothioamide (PubChem CID 55224434) has the molecular formula C16H17NOS and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-4-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-4-methylbenzenecarbothioamide
PubChem CID55224434
Molecular FormulaC16H17NOS
Molecular Weight271.39 g/mol
Exact Mass271.10
IUPAC Name2-(3,5-dimethylphenoxy)-4-methylbenzenecarbothioamide
SMILESCc1cc(C)cc(Oc2cc(C)ccc2C(N)=S)c1
InChIInChI=1S/C16H17NOS/c1-10-4-5-14(16(17)19)15(9-10)18-13-7-11(2)6-12(3)8-13/h4-9H,1-3H3,(H2,17,19)
InChIKeyDDPUTVJRUQUFKW-UHFFFAOYSA-N
XLogP4.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 54.04
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-methyl-2-(3-methylphenoxy)benzenecarbothioamide
CID 62301443
2-(3,4-dimethylphenoxy)-4-methylbenzenecarbothioamide
CID 62301441
4-methyl-2-naphthalen-2-yloxybenzenecarbothioamide
CID 63519289
2-(2-methoxyphenoxy)-4-methylbenzenecarbothioamide
CID 55057221
2-[(5-chloro-3-pyridinyl)oxy]-4-methylbenzenecarbothioamide
CID 64600403
4-chloro-2-(4-methylphenoxy)benzenecarbothioamide
CID 63092156
2-(4-aminophenoxy)-4-methylbenzamide
CID 62308033
2-(4-bromo-2,5-dichlorophenoxy)-4-methylbenzenecarbothioamide
CID 107658141
4-chloro-2-(2-fluoro-5-methylphenoxy)benzenecarbothioamide
CID 64856176
4-chloro-2-(2-chloro-5-methylphenoxy)benzenecarbothioamide
CID 63520175
4-(2-fluoro-5-methylphenoxy)-2-methylbenzenecarbothioamide
CID 81277338
2-bromo-4-(2-chloro-4-methylphenoxy)benzenecarbothioamide
CID 107278376

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-4-methylbenzenecarbothioamide?
The IUPAC name of 2-(3,5-dimethylphenoxy)-4-methylbenzenecarbothioamide (CID 55224434) is 2-(3,5-dimethylphenoxy)-4-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-4-methylbenzenecarbothioamide?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-4-methylbenzenecarbothioamide is Cc1cc(C)cc(Oc2cc(C)ccc2C(N)=S)c1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-4-methylbenzenecarbothioamide?
The InChIKey is DDPUTVJRUQUFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS/c1-10-4-5-14(16(17)19)15(9-10)18-13-7-11(2)6-12(3)8-13/h4-9H,1-3H3,(H2,17,19).
What are the key properties of 2-(3,5-dimethylphenoxy)-4-methylbenzenecarbothioamide?
2-(3,5-dimethylphenoxy)-4-methylbenzenecarbothioamide has a molecular weight of 271.39 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)-4-methylbenzenecarbothioamide is sourced from PubChem (CID 55224434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).