4-chloro-2-(2,3-dimethylphenoxy)benzenecarbothioamide

C15H14ClNOS — CID 63518061

IUPAC4-chloro-2-(2,3-dimethylphenoxy)benzenecarbothioamide
SMILESCc1cccc(Oc2cc(Cl)ccc2C(N)=S)c1C
InChIInChI=1S/C15H14ClNOS/c1-9-4-3-5-13(10(9)2)18-14-8-11(16)6-7-12(14)15(17)19/h3-8H,1-2H3,(H2,17,19)
InChIKeyRXXQDWXBYLHKKB-UHFFFAOYSA-N
MW291.80 g/mol
LogP4.38
Rot. Bonds3

About 4-chloro-2-(2,3-dimethylphenoxy)benzenecarbothioamide

4-chloro-2-(2,3-dimethylphenoxy)benzenecarbothioamide (PubChem CID 63518061) has the molecular formula C15H14ClNOS and a molecular weight of 291.80 g/mol. Its IUPAC name is 4-chloro-2-(2,3-dimethylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(2,3-dimethylphenoxy)benzenecarbothioamide
PubChem CID63518061
Molecular FormulaC15H14ClNOS
Molecular Weight291.80 g/mol
Exact Mass291.05
IUPAC Name4-chloro-2-(2,3-dimethylphenoxy)benzenecarbothioamide
SMILESCc1cccc(Oc2cc(Cl)ccc2C(N)=S)c1C
InChIInChI=1S/C15H14ClNOS/c1-9-4-3-5-13(10(9)2)18-14-8-11(16)6-7-12(14)15(17)19/h3-8H,1-2H3,(H2,17,19)
InChIKeyRXXQDWXBYLHKKB-UHFFFAOYSA-N
XLogP4.38
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 54.38
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-chloro-2-(2-fluoro-5-methylphenoxy)benzenecarbothioamide
CID 64856176
4-chloro-2-(2-chloro-5-methylphenoxy)benzenecarbothioamide
CID 63520175
4-chloro-2-(4-methylphenoxy)benzenecarbothioamide
CID 63092156
5-chloro-2-(2,3,6-trimethylphenoxy)benzenecarbothioamide
CID 63517915
4-chloro-2-(2,3-dimethylphenoxy)benzonitrile
CID 63511378
1-[5-chloro-2-(chloromethyl)phenoxy]-2,3-dimethylbenzene
CID 114846944
2-(3-bromophenoxy)-4-chlorobenzenecarbothioamide
CID 63520335
4-chloro-2-(3-propan-2-ylphenoxy)benzenecarbothioamide
CID 63520507
4-methoxy-2-(2-methylphenoxy)benzenecarbothioamide
CID 81303184
1-(bromomethyl)-4-chloro-2-(2,3-dimethylphenoxy)benzene
CID 107086769
1-[4-chloro-2-(chloromethyl)phenoxy]-2,3-dimethylbenzene
CID 114846945
2-(4-bromophenoxy)-4-chlorobenzenecarbothioamide
CID 63519808

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,3-dimethylphenoxy)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(2,3-dimethylphenoxy)benzenecarbothioamide (CID 63518061) is 4-chloro-2-(2,3-dimethylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(2,3-dimethylphenoxy)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(2,3-dimethylphenoxy)benzenecarbothioamide is Cc1cccc(Oc2cc(Cl)ccc2C(N)=S)c1C.
What is the InChIKey of 4-chloro-2-(2,3-dimethylphenoxy)benzenecarbothioamide?
The InChIKey is RXXQDWXBYLHKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNOS/c1-9-4-3-5-13(10(9)2)18-14-8-11(16)6-7-12(14)15(17)19/h3-8H,1-2H3,(H2,17,19).
What are the key properties of 4-chloro-2-(2,3-dimethylphenoxy)benzenecarbothioamide?
4-chloro-2-(2,3-dimethylphenoxy)benzenecarbothioamide has a molecular weight of 291.80 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,3-dimethylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 63518061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).