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

C17H19NOS — CID 114482203

IUPAC4-[(2,3-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1COc1cccc(C)c1C
InChIInChI=1S/C17H19NOS/c1-11-5-4-6-16(13(11)3)19-10-15-8-7-14(17(18)20)9-12(15)2/h4-9H,10H2,1-3H3,(H2,18,20)
InChIKeyZDISODGUJHJTPX-UHFFFAOYSA-N
MW285.41 g/mol
LogP3.83
Rot. Bonds4

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

4-[(2,3-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide (PubChem CID 114482203) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 4-[(2,3-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(2,3-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide
PubChem CID114482203
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name4-[(2,3-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1COc1cccc(C)c1C
InChIInChI=1S/C17H19NOS/c1-11-5-4-6-16(13(11)3)19-10-15-8-7-14(17(18)20)9-12(15)2/h4-9H,10H2,1-3H3,(H2,18,20)
InChIKeyZDISODGUJHJTPX-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-[(2,6-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482196
2-[(4-carbamothioyl-2-methylphenyl)methoxy]benzamide
CID 114482179
4-[(5-fluoro-2-methylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 102981851
4-[(3-methoxyphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482204
4-[(3-ethylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482207
3-methyl-4-[(2-methylphenoxy)methyl]benzamide
CID 114486222
3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzenecarboximidamide
CID 102668113
4-[(3,4-dichlorophenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482249
3-methyl-4-(propoxymethyl)benzenecarbothioamide
CID 114482242
4-(2-methoxyethoxymethyl)-3-methylbenzenecarbothioamide
CID 114482192
4-[(5-bromo-3-pyridinyl)oxymethyl]-3-methylbenzenecarbothioamide
CID 114482278
3-(2,3-dimethylphenoxy)propanethioamide
CID 7745565

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[(2,3-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide (CID 114482203) is 4-[(2,3-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(2,3-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(2,3-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1COc1cccc(C)c1C.
What is the InChIKey of 4-[(2,3-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide?
The InChIKey is ZDISODGUJHJTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-11-5-4-6-16(13(11)3)19-10-15-8-7-14(17(18)20)9-12(15)2/h4-9H,10H2,1-3H3,(H2,18,20).
What are the key properties of 4-[(2,3-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide?
4-[(2,3-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-[(2,3-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 114482203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).