4-[(2,6-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide

C17H19NOS — CID 114482196

IUPAC4-[(2,6-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1COc1c(C)cccc1C
InChIInChI=1S/C17H19NOS/c1-11-5-4-6-12(2)16(11)19-10-15-8-7-14(17(18)20)9-13(15)3/h4-9H,10H2,1-3H3,(H2,18,20)
InChIKeyMPCXIGYBWGNGJR-UHFFFAOYSA-N
MW285.41 g/mol
LogP3.83
Rot. Bonds4

About 4-[(2,6-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide

4-[(2,6-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide (PubChem CID 114482196) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 4-[(2,6-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(2,6-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide
PubChem CID114482196
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name4-[(2,6-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1COc1c(C)cccc1C
InChIInChI=1S/C17H19NOS/c1-11-5-4-6-12(2)16(11)19-10-15-8-7-14(17(18)20)9-13(15)3/h4-9H,10H2,1-3H3,(H2,18,20)
InChIKeyMPCXIGYBWGNGJR-UHFFFAOYSA-N
XLogP3.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 53.83
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-[(2,3-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482203
4-[(3-methoxyphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482204
4-[(3-ethylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482207
2-[(4-carbamothioyl-2-methylphenyl)methoxy]benzamide
CID 114482179
4-[(3,4-dichlorophenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482249
4-[(5-fluoro-2-methylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 102981851
3-methyl-4-(propoxymethyl)benzenecarbothioamide
CID 114482242
3-amino-4-[(2,6-dimethylphenoxy)methyl]benzamide
CID 43376384
[4-[(2,6-dimethylphenoxy)methyl]-3-methylphenyl]methanamine
CID 114479266
4-(2-methoxyethoxymethyl)-3-methylbenzenecarbothioamide
CID 114482192
4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzenecarbothioamide
CID 22681311
4-[(2-chloro-3-fluorophenyl)methoxy]-3,5-dimethylbenzenecarbothioamide
CID 115982909

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[(2,6-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide (CID 114482196) is 4-[(2,6-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(2,6-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(2,6-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1COc1c(C)cccc1C.
What is the InChIKey of 4-[(2,6-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide?
The InChIKey is MPCXIGYBWGNGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-11-5-4-6-12(2)16(11)19-10-15-8-7-14(17(18)20)9-13(15)3/h4-9H,10H2,1-3H3,(H2,18,20).
What are the key properties of 4-[(2,6-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide?
4-[(2,6-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide has a molecular weight of 285.41 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 114482196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).