5-chloro-2-(3-chlorophenoxy)benzenecarbothioamide

C13H9Cl2NOS — CID 63520511

IUPAC5-chloro-2-(3-chlorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1Oc1cccc(Cl)c1
InChIInChI=1S/C13H9Cl2NOS/c14-8-2-1-3-10(6-8)17-12-5-4-9(15)7-11(12)13(16)18/h1-7H,(H2,16,18)
InChIKeyXBYHQABOKBMFLR-UHFFFAOYSA-N
MW298.19 g/mol
LogP4.42
Rot. Bonds3

About 5-chloro-2-(3-chlorophenoxy)benzenecarbothioamide

5-chloro-2-(3-chlorophenoxy)benzenecarbothioamide (PubChem CID 63520511) has the molecular formula C13H9Cl2NOS and a molecular weight of 298.19 g/mol. Its IUPAC name is 5-chloro-2-(3-chlorophenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-(3-chlorophenoxy)benzenecarbothioamide
PubChem CID63520511
Molecular FormulaC13H9Cl2NOS
Molecular Weight298.19 g/mol
Exact Mass296.98
IUPAC Name5-chloro-2-(3-chlorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1Oc1cccc(Cl)c1
InChIInChI=1S/C13H9Cl2NOS/c14-8-2-1-3-10(6-8)17-12-5-4-9(15)7-11(12)13(16)18/h1-7H,(H2,16,18)
InChIKeyXBYHQABOKBMFLR-UHFFFAOYSA-N
XLogP4.42
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.19
LogP ≤ 54.42
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-bromo-2-(3-chlorophenoxy)benzenecarbothioamide
CID 114892206
5-chloro-2-(2,6-dimethoxyphenoxy)benzenecarbothioamide
CID 62492869
2-(3-chlorophenoxy)-6-fluorobenzenecarbothioamide
CID 79519511
5-chloro-2-(4-ethylphenoxy)benzenecarbothioamide
CID 63518243
2-(3-bromophenoxy)-4-chlorobenzenecarbothioamide
CID 63520335
5-chloro-2-(4-propylphenoxy)benzenecarbothioamide
CID 63518437
4-chloro-2-(3-propan-2-ylphenoxy)benzenecarbothioamide
CID 63520507
5-chloro-2-(2,4,5-trichlorophenoxy)benzenecarbothioamide
CID 63519450
5-chloro-2-(3-chlorophenoxy)-N-methylsulfonylbenzamide
CID 146154870
2-(3-chlorophenoxy)-5-methylbenzenecarboximidamide
CID 107930685
5-chloro-2-(2,3,6-trimethylphenoxy)benzenecarbothioamide
CID 63517915
[3-chloro-4-(3-chlorophenoxy)phenyl]thiourea
CID 169357493

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-chlorophenoxy)benzenecarbothioamide?
The IUPAC name of 5-chloro-2-(3-chlorophenoxy)benzenecarbothioamide (CID 63520511) is 5-chloro-2-(3-chlorophenoxy)benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-(3-chlorophenoxy)benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-(3-chlorophenoxy)benzenecarbothioamide is NC(=S)c1cc(Cl)ccc1Oc1cccc(Cl)c1.
What is the InChIKey of 5-chloro-2-(3-chlorophenoxy)benzenecarbothioamide?
The InChIKey is XBYHQABOKBMFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NOS/c14-8-2-1-3-10(6-8)17-12-5-4-9(15)7-11(12)13(16)18/h1-7H,(H2,16,18).
What are the key properties of 5-chloro-2-(3-chlorophenoxy)benzenecarbothioamide?
5-chloro-2-(3-chlorophenoxy)benzenecarbothioamide has a molecular weight of 298.19 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-chlorophenoxy)benzenecarbothioamide is sourced from PubChem (CID 63520511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).