4-chloro-2-(4-methylphenoxy)benzenecarbothioamide

C14H12ClNOS — CID 63092156

IUPAC4-chloro-2-(4-methylphenoxy)benzenecarbothioamide
SMILESCc1ccc(Oc2cc(Cl)ccc2C(N)=S)cc1
InChIInChI=1S/C14H12ClNOS/c1-9-2-5-11(6-3-9)17-13-8-10(15)4-7-12(13)14(16)18/h2-8H,1H3,(H2,16,18)
InChIKeySQZNJYGZVJETQQ-UHFFFAOYSA-N
MW277.78 g/mol
LogP4.07
Rot. Bonds3

About 4-chloro-2-(4-methylphenoxy)benzenecarbothioamide

4-chloro-2-(4-methylphenoxy)benzenecarbothioamide (PubChem CID 63092156) has the molecular formula C14H12ClNOS and a molecular weight of 277.78 g/mol. Its IUPAC name is 4-chloro-2-(4-methylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(4-methylphenoxy)benzenecarbothioamide
PubChem CID63092156
Molecular FormulaC14H12ClNOS
Molecular Weight277.78 g/mol
Exact Mass277.03
IUPAC Name4-chloro-2-(4-methylphenoxy)benzenecarbothioamide
SMILESCc1ccc(Oc2cc(Cl)ccc2C(N)=S)cc1
InChIInChI=1S/C14H12ClNOS/c1-9-2-5-11(6-3-9)17-13-8-10(15)4-7-12(13)14(16)18/h2-8H,1H3,(H2,16,18)
InChIKeySQZNJYGZVJETQQ-UHFFFAOYSA-N
XLogP4.07
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 54.07
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

2-(4-bromophenoxy)-4-chlorobenzenecarbothioamide
CID 63519808
4-chloro-2-(2-fluoro-5-methylphenoxy)benzenecarbothioamide
CID 64856176
4-chloro-2-(2-chloro-5-methylphenoxy)benzenecarbothioamide
CID 63520175
4-chloro-2-[(4-methylphenyl)methoxy]benzenecarbothioamide
CID 114323054
2-(3-bromo-4-fluorophenoxy)-4-chlorobenzenecarbothioamide
CID 83233048
2-(3,5-dimethylphenoxy)-4-methylbenzenecarbothioamide
CID 55224434
2-[(5-chloro-3-pyridinyl)oxy]-4-methylbenzenecarbothioamide
CID 64600403
4-chloro-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzenecarbothioamide
CID 63519659
2-(3,4-dimethylphenoxy)-4-methylbenzenecarbothioamide
CID 62301441
2-(3-bromophenoxy)-4-chlorobenzenecarbothioamide
CID 63520335
4-chloro-2-(2,3-dimethylphenoxy)benzenecarbothioamide
CID 63518061
4-chloro-2-(3-propan-2-ylphenoxy)benzenecarbothioamide
CID 63520507

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-methylphenoxy)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(4-methylphenoxy)benzenecarbothioamide (CID 63092156) is 4-chloro-2-(4-methylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(4-methylphenoxy)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(4-methylphenoxy)benzenecarbothioamide is Cc1ccc(Oc2cc(Cl)ccc2C(N)=S)cc1.
What is the InChIKey of 4-chloro-2-(4-methylphenoxy)benzenecarbothioamide?
The InChIKey is SQZNJYGZVJETQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNOS/c1-9-2-5-11(6-3-9)17-13-8-10(15)4-7-12(13)14(16)18/h2-8H,1H3,(H2,16,18).
What are the key properties of 4-chloro-2-(4-methylphenoxy)benzenecarbothioamide?
4-chloro-2-(4-methylphenoxy)benzenecarbothioamide has a molecular weight of 277.78 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-methylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 63092156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).