3-chloro-4-[(2-ethylphenoxy)methyl]benzenecarbothioamide

C16H16ClNOS — CID 102666566

IUPAC3-chloro-4-[(2-ethylphenoxy)methyl]benzenecarbothioamide
SMILESCCc1ccccc1OCc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C16H16ClNOS/c1-2-11-5-3-4-6-15(11)19-10-13-8-7-12(16(18)20)9-14(13)17/h3-9H,2,10H2,1H3,(H2,18,20)
InChIKeyZTKUHNIBBHZRDQ-UHFFFAOYSA-N
MW305.83 g/mol
LogP4.12
Rot. Bonds5

About 3-chloro-4-[(2-ethylphenoxy)methyl]benzenecarbothioamide

3-chloro-4-[(2-ethylphenoxy)methyl]benzenecarbothioamide (PubChem CID 102666566) has the molecular formula C16H16ClNOS and a molecular weight of 305.83 g/mol. Its IUPAC name is 3-chloro-4-[(2-ethylphenoxy)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[(2-ethylphenoxy)methyl]benzenecarbothioamide
PubChem CID102666566
Molecular FormulaC16H16ClNOS
Molecular Weight305.83 g/mol
Exact Mass305.06
IUPAC Name3-chloro-4-[(2-ethylphenoxy)methyl]benzenecarbothioamide
SMILESCCc1ccccc1OCc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C16H16ClNOS/c1-2-11-5-3-4-6-15(11)19-10-13-8-7-12(16(18)20)9-14(13)17/h3-9H,2,10H2,1H3,(H2,18,20)
InChIKeyZTKUHNIBBHZRDQ-UHFFFAOYSA-N
XLogP4.12
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-4-[(2-ethylphenoxy)methyl]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide
CID 107712516
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide
CID 20988219
2-chloro-1-[(2-ethylphenoxy)methyl]-4-methylbenzene
CID 106870271
3-[(2,4-dichlorophenyl)methoxy]-4-methoxybenzenecarbothioamide
CID 20991411
3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide
CID 61389088
4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 43658000
3-chloro-4-[(2-methylphenoxy)methyl]benzamide
CID 102670666
3-chloro-4-[(3-fluorophenoxy)methyl]benzenecarbothioamide
CID 102666491
2-[(4-carbamothioyl-2-methylphenyl)methoxy]benzamide
CID 114482179
3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzenecarbothioamide
CID 102666583
4-chloro-3-[(2-ethylphenoxy)methyl]aniline
CID 43364206
4-(2-butoxyethoxymethyl)-3-chlorobenzenecarbothioamide
CID 102666550

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-ethylphenoxy)methyl]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[(2-ethylphenoxy)methyl]benzenecarbothioamide (CID 102666566) is 3-chloro-4-[(2-ethylphenoxy)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[(2-ethylphenoxy)methyl]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[(2-ethylphenoxy)methyl]benzenecarbothioamide is CCc1ccccc1OCc1ccc(C(N)=S)cc1Cl.
What is the InChIKey of 3-chloro-4-[(2-ethylphenoxy)methyl]benzenecarbothioamide?
The InChIKey is ZTKUHNIBBHZRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNOS/c1-2-11-5-3-4-6-15(11)19-10-13-8-7-12(16(18)20)9-14(13)17/h3-9H,2,10H2,1H3,(H2,18,20).
What are the key properties of 3-chloro-4-[(2-ethylphenoxy)methyl]benzenecarbothioamide?
3-chloro-4-[(2-ethylphenoxy)methyl]benzenecarbothioamide has a molecular weight of 305.83 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-ethylphenoxy)methyl]benzenecarbothioamide is sourced from PubChem (CID 102666566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).