3-chloro-5-ethoxy-4-phenylmethoxybenzenecarbothioamide

C16H16ClNO2S — CID 22685956

IUPAC3-chloro-5-ethoxy-4-phenylmethoxybenzenecarbothioamide
SMILESCCOc1cc(C(N)=S)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C16H16ClNO2S/c1-2-19-14-9-12(16(18)21)8-13(17)15(14)20-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H2,18,21)
InChIKeyIQUIRWFXCRDBJI-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.95
Rot. Bonds6

About 3-chloro-5-ethoxy-4-phenylmethoxybenzenecarbothioamide

3-chloro-5-ethoxy-4-phenylmethoxybenzenecarbothioamide (PubChem CID 22685956) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is 3-chloro-5-ethoxy-4-phenylmethoxybenzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-5-ethoxy-4-phenylmethoxybenzenecarbothioamide
PubChem CID22685956
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Name3-chloro-5-ethoxy-4-phenylmethoxybenzenecarbothioamide
SMILESCCOc1cc(C(N)=S)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C16H16ClNO2S/c1-2-19-14-9-12(16(18)21)8-13(17)15(14)20-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H2,18,21)
InChIKeyIQUIRWFXCRDBJI-UHFFFAOYSA-N
XLogP3.95
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.95
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

3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzenecarbothioamide
CID 22679888
3-chloro-5-ethoxy-4-phenylmethoxybenzoyl chloride
CID 91682357
(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone
CID 2302016
(NZ)-N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 5408706
3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzoate
CID 8706924
methyl 3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzoate
CID 91682250
3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]benzoyl chloride
CID 91682346
4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzoic acid
CID 91683362
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17288906
[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methanamine
CID 20988973
3,4,5-triethoxybenzenecarbothioamide
CID 82346489
4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide
CID 20988291

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethoxy-4-phenylmethoxybenzenecarbothioamide?
The IUPAC name of 3-chloro-5-ethoxy-4-phenylmethoxybenzenecarbothioamide (CID 22685956) is 3-chloro-5-ethoxy-4-phenylmethoxybenzenecarbothioamide.
What is the SMILES notation for 3-chloro-5-ethoxy-4-phenylmethoxybenzenecarbothioamide?
The canonical SMILES for 3-chloro-5-ethoxy-4-phenylmethoxybenzenecarbothioamide is CCOc1cc(C(N)=S)cc(Cl)c1OCc1ccccc1.
What is the InChIKey of 3-chloro-5-ethoxy-4-phenylmethoxybenzenecarbothioamide?
The InChIKey is IQUIRWFXCRDBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c1-2-19-14-9-12(16(18)21)8-13(17)15(14)20-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H2,18,21).
What are the key properties of 3-chloro-5-ethoxy-4-phenylmethoxybenzenecarbothioamide?
3-chloro-5-ethoxy-4-phenylmethoxybenzenecarbothioamide has a molecular weight of 321.83 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethoxy-4-phenylmethoxybenzenecarbothioamide is sourced from PubChem (CID 22685956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).