4-[(3,4-dichlorophenoxy)methyl]-3-methylbenzenecarbothioamide

C15H13Cl2NOS — CID 114482249

IUPAC4-[(3,4-dichlorophenoxy)methyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H13Cl2NOS/c1-9-6-10(15(18)20)2-3-11(9)8-19-12-4-5-13(16)14(17)7-12/h2-7H,8H2,1H3,(H2,18,20)
InChIKeyYPTVVCUCMFZBLK-UHFFFAOYSA-N
MW326.25 g/mol
LogP4.52
Rot. Bonds4

About 4-[(3,4-dichlorophenoxy)methyl]-3-methylbenzenecarbothioamide

4-[(3,4-dichlorophenoxy)methyl]-3-methylbenzenecarbothioamide (PubChem CID 114482249) has the molecular formula C15H13Cl2NOS and a molecular weight of 326.25 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenoxy)methyl]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(3,4-dichlorophenoxy)methyl]-3-methylbenzenecarbothioamide
PubChem CID114482249
Molecular FormulaC15H13Cl2NOS
Molecular Weight326.25 g/mol
Exact Mass325.01
IUPAC Name4-[(3,4-dichlorophenoxy)methyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H13Cl2NOS/c1-9-6-10(15(18)20)2-3-11(9)8-19-12-4-5-13(16)14(17)7-12/h2-7H,8H2,1H3,(H2,18,20)
InChIKeyYPTVVCUCMFZBLK-UHFFFAOYSA-N
XLogP4.52
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 54.52
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-[(3-methoxyphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482204
3-chloro-4-[(3-fluoro-4-methylphenoxy)methyl]benzenecarbothioamide
CID 107169335
4-[(3-ethylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482207
4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 63879167
4-[(5-bromo-3-pyridinyl)oxymethyl]-3-methylbenzenecarbothioamide
CID 114482278
4-[(2,6-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482196
4-[(4-chlorophenoxy)methyl]-3-methylbenzamide
CID 114486227
4-[2-(4-chloro-3-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20988326
4-[(2,3-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482203
4-[(4-chlorophenoxy)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114483201
4-[(2-chlorophenyl)methoxy]-2-methylbenzenecarbothioamide
CID 81277624
4-[(5-fluoro-2-methylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 102981851

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenoxy)methyl]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[(3,4-dichlorophenoxy)methyl]-3-methylbenzenecarbothioamide (CID 114482249) is 4-[(3,4-dichlorophenoxy)methyl]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(3,4-dichlorophenoxy)methyl]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(3,4-dichlorophenoxy)methyl]-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1COc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[(3,4-dichlorophenoxy)methyl]-3-methylbenzenecarbothioamide?
The InChIKey is YPTVVCUCMFZBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NOS/c1-9-6-10(15(18)20)2-3-11(9)8-19-12-4-5-13(16)14(17)7-12/h2-7H,8H2,1H3,(H2,18,20).
What are the key properties of 4-[(3,4-dichlorophenoxy)methyl]-3-methylbenzenecarbothioamide?
4-[(3,4-dichlorophenoxy)methyl]-3-methylbenzenecarbothioamide has a molecular weight of 326.25 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenoxy)methyl]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 114482249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).