2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide

C15H14ClNO2S — CID 62948319

IUPAC2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide
SMILESCCOc1cccc(Oc2ccc(C(N)=S)c(Cl)c2)c1
InChIInChI=1S/C15H14ClNO2S/c1-2-18-10-4-3-5-11(8-10)19-12-6-7-13(15(17)20)14(16)9-12/h3-9H,2H2,1H3,(H2,17,20)
InChIKeyANJDCPKQSZRNCZ-UHFFFAOYSA-N
MW307.80 g/mol
LogP4.17
Rot. Bonds5

About 2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide

2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide (PubChem CID 62948319) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is 2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide
PubChem CID62948319
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Name2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide
SMILESCCOc1cccc(Oc2ccc(C(N)=S)c(Cl)c2)c1
InChIInChI=1S/C15H14ClNO2S/c1-2-18-10-4-3-5-11(8-10)19-12-6-7-13(15(17)20)14(16)9-12/h3-9H,2H2,1H3,(H2,17,20)
InChIKeyANJDCPKQSZRNCZ-UHFFFAOYSA-N
XLogP4.17
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(3-ethoxyphenoxy)benzenecarbothioamide
CID 62338264
2-chloro-4-[3-(methoxymethyl)phenoxy]benzenecarbothioamide
CID 63986771
2-chloro-4-(4-ethylphenoxy)benzenecarbothioamide
CID 55152064
2-chloro-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide
CID 63518433
4-bromo-2-(3-ethoxyphenoxy)benzenecarbothioamide
CID 114903739
2-chloro-4-(3-methyl-4-propan-2-ylphenoxy)benzenecarbothioamide
CID 63519107
4-(4-tert-butylphenoxy)-2-chlorobenzenecarbothioamide
CID 63519632
4-(4-ethoxyphenoxy)-2-methylbenzenecarbothioamide
CID 81277177
2-chloro-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 62947313
2-chloro-4-(2-methoxypropoxy)benzenecarbothioamide
CID 102724196
2-[(3-ethoxyphenoxy)methyl]-4-fluorobenzenecarbothioamide
CID 64764888
2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioamide
CID 102724350

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide (CID 62948319) is 2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide is CCOc1cccc(Oc2ccc(C(N)=S)c(Cl)c2)c1.
What is the InChIKey of 2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide?
The InChIKey is ANJDCPKQSZRNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c1-2-18-10-4-3-5-11(8-10)19-12-6-7-13(15(17)20)14(16)9-12/h3-9H,2H2,1H3,(H2,17,20).
What are the key properties of 2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide?
2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide has a molecular weight of 307.80 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide is sourced from PubChem (CID 62948319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).