4-ethoxybenzenecarbothioamide

C9H11NOS — CID 2443179

IUPAC4-ethoxybenzenecarbothioamide
SMILESCCOc1ccc(C(N)=S)cc1
InChIInChI=1S/C9H11NOS/c1-2-11-8-5-3-7(4-6-8)9(10)12/h3-6H,2H2,1H3,(H2,10,12)
InChIKeyAREJPGXIKMXBIQ-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.72
Rot. Bonds3

About 4-ethoxybenzenecarbothioamide

4-ethoxybenzenecarbothioamide (PubChem CID 2443179) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 4-ethoxybenzenecarbothioamide.

Molecular Properties

Compound Name4-ethoxybenzenecarbothioamide
PubChem CID2443179
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name4-ethoxybenzenecarbothioamide
SMILESCCOc1ccc(C(N)=S)cc1
InChIInChI=1S/C9H11NOS/c1-2-11-8-5-3-7(4-6-8)9(10)12/h3-6H,2H2,1H3,(H2,10,12)
InChIKeyAREJPGXIKMXBIQ-UHFFFAOYSA-N
XLogP1.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.72
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-Methoxybenzyl isothiocyanate
CID 123197
4-Methoxybenzylamine
CID 75452
2-Ethoxybenzylamine
CID 123465
(4-Ethoxyphenyl)methanamine
CID 808423
2-Methoxybenzene-1-carbothioamide
CID 2759731
4-Methoxybenzenecarbothioamide
CID 736827
1-(4-Butoxyphenyl)ethanamine
CID 56263
(4-Phenoxyphenyl)methanamine
CID 2760343
2,4-Dimethoxythiobenzamide
CID 3857241
(4-((3-Fluorophenyl)methoxy)phenyl)methanamine hydrochloride
CID 47003377
1-(4-Ethoxyphenyl)ethan-1-amine
CID 59831
2-(4-Ethoxyphenyl)ethan-1-amine
CID 143354

Frequently Asked Questions

What is the IUPAC name of 4-ethoxybenzenecarbothioamide?
The IUPAC name of 4-ethoxybenzenecarbothioamide (CID 2443179) is 4-ethoxybenzenecarbothioamide.
What is the SMILES notation for 4-ethoxybenzenecarbothioamide?
The canonical SMILES for 4-ethoxybenzenecarbothioamide is CCOc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-ethoxybenzenecarbothioamide?
The InChIKey is AREJPGXIKMXBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-2-11-8-5-3-7(4-6-8)9(10)12/h3-6H,2H2,1H3,(H2,10,12).
What are the key properties of 4-ethoxybenzenecarbothioamide?
4-ethoxybenzenecarbothioamide has a molecular weight of 181.26 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxybenzenecarbothioamide is sourced from PubChem (CID 2443179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).