4-[(4-chloro-2,6-dimethylphenoxy)methyl]benzenecarbothioamide

C16H16ClNOS — CID 30052725

IUPAC4-[(4-chloro-2,6-dimethylphenoxy)methyl]benzenecarbothioamide
SMILESCc1cc(Cl)cc(C)c1OCc1ccc(C(N)=S)cc1
InChIInChI=1S/C16H16ClNOS/c1-10-7-14(17)8-11(2)15(10)19-9-12-3-5-13(6-4-12)16(18)20/h3-8H,9H2,1-2H3,(H2,18,20)
InChIKeyXOUYKOZXIGMMDC-UHFFFAOYSA-N
MW305.83 g/mol
LogP4.17
Rot. Bonds4

About 4-[(4-chloro-2,6-dimethylphenoxy)methyl]benzenecarbothioamide

4-[(4-chloro-2,6-dimethylphenoxy)methyl]benzenecarbothioamide (PubChem CID 30052725) has the molecular formula C16H16ClNOS and a molecular weight of 305.83 g/mol. Its IUPAC name is 4-[(4-chloro-2,6-dimethylphenoxy)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(4-chloro-2,6-dimethylphenoxy)methyl]benzenecarbothioamide
PubChem CID30052725
Molecular FormulaC16H16ClNOS
Molecular Weight305.83 g/mol
Exact Mass305.06
IUPAC Name4-[(4-chloro-2,6-dimethylphenoxy)methyl]benzenecarbothioamide
SMILESCc1cc(Cl)cc(C)c1OCc1ccc(C(N)=S)cc1
InChIInChI=1S/C16H16ClNOS/c1-10-7-14(17)8-11(2)15(10)19-9-12-3-5-13(6-4-12)16(18)20/h3-8H,9H2,1-2H3,(H2,18,20)
InChIKeyXOUYKOZXIGMMDC-UHFFFAOYSA-N
XLogP4.17
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 54.17
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

5-[(4-chloro-2,6-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879803
4-[(3,5-dichlorophenoxy)methyl]benzenecarbothioamide
CID 43621951
2-[4-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]ethanamine
CID 105350387
4-[(3,5-dimethylphenyl)methoxy]-3,5-dimethylbenzenecarbothioamide
CID 65471912
N-[[4-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]methyl]ethanamine
CID 63498001
3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzenecarbothioamide
CID 22679888
3-[(4-chloro-2,6-dimethylphenoxy)methyl]pyridine-2-carbothioamide
CID 62895481
4-[(2-chloro-6-fluorophenyl)methoxy]-3,5-dimethylbenzenecarbothioamide
CID 65472294
4-[(2-chloro-3-fluorophenyl)methoxy]-3,5-dimethylbenzenecarbothioamide
CID 115982909
3-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide
CID 29005520
3-[(4-iodophenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656586
3-chloro-5-ethoxy-4-phenylmethoxybenzenecarbothioamide
CID 22685956

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2,6-dimethylphenoxy)methyl]benzenecarbothioamide?
The IUPAC name of 4-[(4-chloro-2,6-dimethylphenoxy)methyl]benzenecarbothioamide (CID 30052725) is 4-[(4-chloro-2,6-dimethylphenoxy)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(4-chloro-2,6-dimethylphenoxy)methyl]benzenecarbothioamide?
The canonical SMILES for 4-[(4-chloro-2,6-dimethylphenoxy)methyl]benzenecarbothioamide is Cc1cc(Cl)cc(C)c1OCc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[(4-chloro-2,6-dimethylphenoxy)methyl]benzenecarbothioamide?
The InChIKey is XOUYKOZXIGMMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNOS/c1-10-7-14(17)8-11(2)15(10)19-9-12-3-5-13(6-4-12)16(18)20/h3-8H,9H2,1-2H3,(H2,18,20).
What are the key properties of 4-[(4-chloro-2,6-dimethylphenoxy)methyl]benzenecarbothioamide?
4-[(4-chloro-2,6-dimethylphenoxy)methyl]benzenecarbothioamide has a molecular weight of 305.83 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2,6-dimethylphenoxy)methyl]benzenecarbothioamide is sourced from PubChem (CID 30052725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).