3-chloro-4-(5-hydroxypentoxy)benzenecarbothioamide

C12H16ClNO2S — CID 62228846

IUPAC3-chloro-4-(5-hydroxypentoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCCCCO)c(Cl)c1
InChIInChI=1S/C12H16ClNO2S/c13-10-8-9(12(14)17)4-5-11(10)16-7-3-1-2-6-15/h4-5,8,15H,1-3,6-7H2,(H2,14,17)
InChIKeyKGJMILVXKWZZHH-UHFFFAOYSA-N
MW273.78 g/mol
LogP2.52
Rot. Bonds7

About 3-chloro-4-(5-hydroxypentoxy)benzenecarbothioamide

3-chloro-4-(5-hydroxypentoxy)benzenecarbothioamide (PubChem CID 62228846) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is 3-chloro-4-(5-hydroxypentoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(5-hydroxypentoxy)benzenecarbothioamide
PubChem CID62228846
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC Name3-chloro-4-(5-hydroxypentoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCCCCO)c(Cl)c1
InChIInChI=1S/C12H16ClNO2S/c13-10-8-9(12(14)17)4-5-11(10)16-7-3-1-2-6-15/h4-5,8,15H,1-3,6-7H2,(H2,14,17)
InChIKeyKGJMILVXKWZZHH-UHFFFAOYSA-N
XLogP2.52
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-4-(5-hydroxypentoxy)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

4-(6-hydroxyhexoxy)-3-methoxybenzenecarbothioamide
CID 107703833
3-chloro-4-(3-pyridin-4-ylpropoxy)benzenecarbothioamide
CID 63087479
3-chloro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177657
3-chloro-4-(2-pyridin-2-ylethoxy)benzenecarbothioamide
CID 61389061
3-chloro-4-dodecoxybenzamide
CID 172740881
5-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]pentan-1-ol
CID 113389772
3-chloro-4-(6-hydroxyhexoxy)benzonitrile
CID 107703782
3-chloro-4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide
CID 61389078
methyl 2-(4-carbamothioyl-2-chlorophenoxy)acetate
CID 61389131
4-(2-hydroxyethoxy)-3-methylbenzenecarbothioamide
CID 60928966
5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide
CID 83145351
2-(5-hydroxypentoxy)-4-methylbenzenecarbothioamide
CID 114216688

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(5-hydroxypentoxy)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(5-hydroxypentoxy)benzenecarbothioamide (CID 62228846) is 3-chloro-4-(5-hydroxypentoxy)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(5-hydroxypentoxy)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(5-hydroxypentoxy)benzenecarbothioamide is NC(=S)c1ccc(OCCCCCO)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(5-hydroxypentoxy)benzenecarbothioamide?
The InChIKey is KGJMILVXKWZZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c13-10-8-9(12(14)17)4-5-11(10)16-7-3-1-2-6-15/h4-5,8,15H,1-3,6-7H2,(H2,14,17).
What are the key properties of 3-chloro-4-(5-hydroxypentoxy)benzenecarbothioamide?
3-chloro-4-(5-hydroxypentoxy)benzenecarbothioamide has a molecular weight of 273.78 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(5-hydroxypentoxy)benzenecarbothioamide is sourced from PubChem (CID 62228846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).