4-chloro-2-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide

C12H16ClNO2S — CID 114323128

IUPAC4-chloro-2-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide
SMILESCC(C)(O)CCOc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C12H16ClNO2S/c1-12(2,15)5-6-16-10-7-8(13)3-4-9(10)11(14)17/h3-4,7,15H,5-6H2,1-2H3,(H2,14,17)
InChIKeyWGBRLAJHCWVEFT-UHFFFAOYSA-N
MW273.78 g/mol
LogP2.51
Rot. Bonds5

About 4-chloro-2-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide

4-chloro-2-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide (PubChem CID 114323128) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is 4-chloro-2-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide
PubChem CID114323128
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC Name4-chloro-2-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide
SMILESCC(C)(O)CCOc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C12H16ClNO2S/c1-12(2,15)5-6-16-10-7-8(13)3-4-9(10)11(14)17/h3-4,7,15H,5-6H2,1-2H3,(H2,14,17)
InChIKeyWGBRLAJHCWVEFT-UHFFFAOYSA-N
XLogP2.51
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-2-(3-hydroxy-3-methylbutoxy)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

5-chloro-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide
CID 82955460
4-(2-amino-4-chlorophenoxy)-2-methylbutan-2-ol
CID 79360783
4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 63094186
methyl 4-(2-carbamothioyl-5-chlorophenoxy)butanoate
CID 114323041
4-chloro-2-[(4-methylphenyl)methoxy]benzenecarbothioamide
CID 114323054
2-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzenecarbothioamide
CID 20990454
2-chloro-6-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide
CID 113277332
5-chloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde
CID 79354849
4-chloro-2-[2-(methylamino)ethoxy]benzamide
CID 63082636
4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzenecarbothioamide
CID 55181570
4-(3-hydroxy-3-methylbutoxy)-3-methoxybenzenecarbothioamide
CID 79355160
4-(2,4-dichlorophenoxy)-2,2-dimethylbutanethioamide
CID 65249358

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide (CID 114323128) is 4-chloro-2-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide is CC(C)(O)CCOc1cc(Cl)ccc1C(N)=S.
What is the InChIKey of 4-chloro-2-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide?
The InChIKey is WGBRLAJHCWVEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c1-12(2,15)5-6-16-10-7-8(13)3-4-9(10)11(14)17/h3-4,7,15H,5-6H2,1-2H3,(H2,14,17).
What are the key properties of 4-chloro-2-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide?
4-chloro-2-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide has a molecular weight of 273.78 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide is sourced from PubChem (CID 114323128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).