3-[(4-iodophenyl)methoxy]-4-methylbenzenecarbothioamide

C15H14INOS — CID 107656586

IUPAC3-[(4-iodophenyl)methoxy]-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)cc1OCc1ccc(I)cc1
InChIInChI=1S/C15H14INOS/c1-10-2-5-12(15(17)19)8-14(10)18-9-11-3-6-13(16)7-4-11/h2-8H,9H2,1H3,(H2,17,19)
InChIKeyCKJVOLJTYMEGDS-UHFFFAOYSA-N
MW383.25 g/mol
LogP3.81
Rot. Bonds4

About 3-[(4-iodophenyl)methoxy]-4-methylbenzenecarbothioamide

3-[(4-iodophenyl)methoxy]-4-methylbenzenecarbothioamide (PubChem CID 107656586) has the molecular formula C15H14INOS and a molecular weight of 383.25 g/mol. Its IUPAC name is 3-[(4-iodophenyl)methoxy]-4-methylbenzenecarbothioamide.

Molecular Properties

Compound Name3-[(4-iodophenyl)methoxy]-4-methylbenzenecarbothioamide
PubChem CID107656586
Molecular FormulaC15H14INOS
Molecular Weight383.25 g/mol
Exact Mass382.98
IUPAC Name3-[(4-iodophenyl)methoxy]-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)cc1OCc1ccc(I)cc1
InChIInChI=1S/C15H14INOS/c1-10-2-5-12(15(17)19)8-14(10)18-9-11-3-6-13(16)7-4-11/h2-8H,9H2,1H3,(H2,17,19)
InChIKeyCKJVOLJTYMEGDS-UHFFFAOYSA-N
XLogP3.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methoxyphenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656366
3-[(3-fluorophenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656435
4-methoxy-3-[(4-methylphenyl)methoxy]benzenecarbothioamide
CID 22681441
4-methyl-3-(phenylmethoxymethoxy)benzenecarbothioamide
CID 107656356
3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzenecarbothioamide
CID 107656268
4-[(5-fluoro-2-methylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 102981851
3-[(3-bromothiophen-2-yl)methoxy]-4-methylbenzenecarbothioamide
CID 107656451
1,2-difluoro-4-[(4-iodophenyl)methoxy]-5-methylbenzene
CID 114276771
4-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide
CID 107656207
4-fluoro-3-[(5-fluoro-2-methylphenoxy)methyl]benzenecarbothioamide
CID 102981854
4-[(4-chloro-2,6-dimethylphenoxy)methyl]benzenecarbothioamide
CID 30052725
3-methoxy-4-phenylmethoxybenzenecarbothioamide
CID 7745260

Frequently Asked Questions

What is the IUPAC name of 3-[(4-iodophenyl)methoxy]-4-methylbenzenecarbothioamide?
The IUPAC name of 3-[(4-iodophenyl)methoxy]-4-methylbenzenecarbothioamide (CID 107656586) is 3-[(4-iodophenyl)methoxy]-4-methylbenzenecarbothioamide.
What is the SMILES notation for 3-[(4-iodophenyl)methoxy]-4-methylbenzenecarbothioamide?
The canonical SMILES for 3-[(4-iodophenyl)methoxy]-4-methylbenzenecarbothioamide is Cc1ccc(C(N)=S)cc1OCc1ccc(I)cc1.
What is the InChIKey of 3-[(4-iodophenyl)methoxy]-4-methylbenzenecarbothioamide?
The InChIKey is CKJVOLJTYMEGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14INOS/c1-10-2-5-12(15(17)19)8-14(10)18-9-11-3-6-13(16)7-4-11/h2-8H,9H2,1H3,(H2,17,19).
What are the key properties of 3-[(4-iodophenyl)methoxy]-4-methylbenzenecarbothioamide?
3-[(4-iodophenyl)methoxy]-4-methylbenzenecarbothioamide has a molecular weight of 383.25 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-iodophenyl)methoxy]-4-methylbenzenecarbothioamide is sourced from PubChem (CID 107656586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).