3-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide

C14H10Cl3NOS — CID 29005520

IUPAC3-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(COc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C14H10Cl3NOS/c15-10-5-11(16)13(12(17)6-10)19-7-8-2-1-3-9(4-8)14(18)20/h1-6H,7H2,(H2,18,20)
InChIKeyAPZUSLWDRYVYKA-UHFFFAOYSA-N
MW346.67 g/mol
LogP4.86
Rot. Bonds4

About 3-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide

3-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide (PubChem CID 29005520) has the molecular formula C14H10Cl3NOS and a molecular weight of 346.67 g/mol. Its IUPAC name is 3-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide
PubChem CID29005520
Molecular FormulaC14H10Cl3NOS
Molecular Weight346.67 g/mol
Exact Mass344.95
IUPAC Name3-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(COc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C14H10Cl3NOS/c15-10-5-11(16)13(12(17)6-10)19-7-8-2-1-3-9(4-8)14(18)20/h1-6H,7H2,(H2,18,20)
InChIKeyAPZUSLWDRYVYKA-UHFFFAOYSA-N
XLogP4.86
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.67
LogP ≤ 54.86
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

3-[(2,6-dichlorophenoxy)methyl]benzenecarbothioamide
CID 60801950
3-[(2,4,6-trichlorophenoxy)methyl]benzoate
CID 7015973
2-fluoro-5-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide
CID 107879842
3-[(4-amino-2,6-dichlorophenoxy)methyl]benzamide
CID 43351625
4-[(3-carbamimidoylphenyl)methoxy]-3,5-dichlorobenzenecarboximidamide
CID 73355195
3-[(3,4-difluorophenoxy)methyl]benzenecarbothioamide
CID 43554777
3-[(2,6-dichlorophenoxy)methyl]benzoic acid
CID 19619632
[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]methanamine
CID 22688679
3-[(2-fluorophenoxy)methyl]benzenecarbothioamide
CID 24707271
3-chloro-5-ethoxy-4-phenylmethoxybenzenecarbothioamide
CID 22685956
3-[(2-bromo-4-fluorophenoxy)methyl]benzenecarbothioamide
CID 24694639
4-[(4-chloro-2,6-dimethylphenoxy)methyl]benzenecarbothioamide
CID 30052725

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide?
The IUPAC name of 3-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide (CID 29005520) is 3-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide?
The canonical SMILES for 3-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide is NC(=S)c1cccc(COc2c(Cl)cc(Cl)cc2Cl)c1.
What is the InChIKey of 3-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide?
The InChIKey is APZUSLWDRYVYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3NOS/c15-10-5-11(16)13(12(17)6-10)19-7-8-2-1-3-9(4-8)14(18)20/h1-6H,7H2,(H2,18,20).
What are the key properties of 3-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide?
3-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide has a molecular weight of 346.67 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide is sourced from PubChem (CID 29005520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).