4-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide

C10H13NOS2 — CID 82178386

IUPAC4-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(CSCCO)cc1
InChIInChI=1S/C10H13NOS2/c11-10(13)9-3-1-8(2-4-9)7-14-6-5-12/h1-4,12H,5-7H2,(H2,11,13)
InChIKeyJHDVMAGRKYROGR-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.55
Rot. Bonds5

About 4-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide

4-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide (PubChem CID 82178386) has the molecular formula C10H13NOS2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 4-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide
PubChem CID82178386
Molecular FormulaC10H13NOS2
Molecular Weight227.35 g/mol
Exact Mass227.04
IUPAC Name4-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(CSCCO)cc1
InChIInChI=1S/C10H13NOS2/c11-10(13)9-3-1-8(2-4-9)7-14-6-5-12/h1-4,12H,5-7H2,(H2,11,13)
InChIKeyJHDVMAGRKYROGR-UHFFFAOYSA-N
XLogP1.55
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.55
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 4-(2-hydroxyethylsulfanylmethyl)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-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide
CID 82178387
4-[3-(dimethylamino)propylsulfanylmethyl]benzenecarbothioamide
CID 82178615
2-[(4-aminophenyl)methylsulfanyl]ethanol
CID 43617415
4-[(3-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide
CID 82178648
2-[(4-carbamothioylphenyl)methylsulfanyl]-N-methylacetamide
CID 82178528
4-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide
CID 66113210
3-[(4-carbamothioylphenyl)methylsulfanylmethyl]benzoic acid
CID 94804925
4-(3-aminobutylsulfanylmethyl)benzamide
CID 66233693
5-(2-hydroxyethylsulfanylmethyl)pyridine-3-carboxamide
CID 10488731
4-(3-aminopropylsulfanylmethyl)benzamide
CID 66219578
2-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methylsulfanyl]ethanol
CID 70808952
4-(4-carbamothioylphenyl)benzenecarbothioamide
CID 101047178

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide?
The IUPAC name of 4-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide (CID 82178386) is 4-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide?
The canonical SMILES for 4-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide is NC(=S)c1ccc(CSCCO)cc1.
What is the InChIKey of 4-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide?
The InChIKey is JHDVMAGRKYROGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS2/c11-10(13)9-3-1-8(2-4-9)7-14-6-5-12/h1-4,12H,5-7H2,(H2,11,13).
What are the key properties of 4-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide?
4-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide has a molecular weight of 227.35 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide is sourced from PubChem (CID 82178386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).