3-chloro-4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide

C16H16ClNOS — CID 61389078

IUPAC3-chloro-4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide
SMILESCc1cc(C)cc(COc2ccc(C(N)=S)cc2Cl)c1
InChIInChI=1S/C16H16ClNOS/c1-10-5-11(2)7-12(6-10)9-19-15-4-3-13(16(18)20)8-14(15)17/h3-8H,9H2,1-2H3,(H2,18,20)
InChIKeyUIGJJTPEWFGLFW-UHFFFAOYSA-N
MW305.83 g/mol
LogP4.17
Rot. Bonds4

About 3-chloro-4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide

3-chloro-4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide (PubChem CID 61389078) has the molecular formula C16H16ClNOS and a molecular weight of 305.83 g/mol. Its IUPAC name is 3-chloro-4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide
PubChem CID61389078
Molecular FormulaC16H16ClNOS
Molecular Weight305.83 g/mol
Exact Mass305.06
IUPAC Name3-chloro-4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide
SMILESCc1cc(C)cc(COc2ccc(C(N)=S)cc2Cl)c1
InChIInChI=1S/C16H16ClNOS/c1-10-5-11(2)7-12(6-10)9-19-15-4-3-13(16(18)20)8-14(15)17/h3-8H,9H2,1-2H3,(H2,18,20)
InChIKeyUIGJJTPEWFGLFW-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

4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide
CID 54911327
[3-chloro-4-[(3,5-dimethylphenyl)methoxy]phenyl]methanamine
CID 54983856
4-methoxy-3-[(4-methylphenyl)methoxy]benzenecarbothioamide
CID 22681441
3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]benzenecarbothioamide
CID 102616119
3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide
CID 61389088
methyl 2-(4-carbamothioyl-2-chlorophenoxy)acetate
CID 61389131
4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide
CID 20988291
4-[(3,5-dimethylphenyl)methoxy]-3,5-dimethylbenzenecarbothioamide
CID 65471912
3-chloro-4-(5-hydroxypentoxy)benzenecarbothioamide
CID 62228846
4-[(2-bromo-5-methoxyphenyl)methoxy]-3-chlorobenzenecarbothioamide
CID 65322766
4-[(2-chloro-4-methylphenoxy)methyl]-N'-hydroxybenzenecarboximidamide
CID 76953401
4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 60969992

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide (CID 61389078) is 3-chloro-4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide is Cc1cc(C)cc(COc2ccc(C(N)=S)cc2Cl)c1.
What is the InChIKey of 3-chloro-4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide?
The InChIKey is UIGJJTPEWFGLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNOS/c1-10-5-11(2)7-12(6-10)9-19-15-4-3-13(16(18)20)8-14(15)17/h3-8H,9H2,1-2H3,(H2,18,20).
What are the key properties of 3-chloro-4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide?
3-chloro-4-[(3,5-dimethylphenyl)methoxy]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 3-chloro-4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 61389078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).