3-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide

C10H13NOS2 — CID 82178387

IUPAC3-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(CSCCO)c1
InChIInChI=1S/C10H13NOS2/c11-10(13)9-3-1-2-8(6-9)7-14-5-4-12/h1-3,6,12H,4-5,7H2,(H2,11,13)
InChIKeyFEQVOSUVRCAOIQ-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.55
Rot. Bonds5

About 3-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide

3-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide (PubChem CID 82178387) has the molecular formula C10H13NOS2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide
PubChem CID82178387
Molecular FormulaC10H13NOS2
Molecular Weight227.35 g/mol
Exact Mass227.04
IUPAC Name3-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(CSCCO)c1
InChIInChI=1S/C10H13NOS2/c11-10(13)9-3-1-2-8(6-9)7-14-5-4-12/h1-3,6,12H,4-5,7H2,(H2,11,13)
InChIKeyFEQVOSUVRCAOIQ-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'}

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Related Compounds

4-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid
CID 82178711
4-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide
CID 82178386
3-[(4-carbamothioylphenyl)methylsulfanylmethyl]benzoic acid
CID 94804925
2-methylpropyl 2-[(3-carbamothioylphenyl)methylsulfanyl]acetate
CID 82177858
4-[(3-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide
CID 82178648
ethyl 3-[3-(2-hydroxyethylsulfanylmethyl)phenyl]benzoate
CID 58610580
2-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid
CID 82177758
5-(2-hydroxyethylsulfanylmethyl)pyridine-3-carboxamide
CID 10488731
3-[[2,3-dihydroxypropyl(methyl)amino]methyl]benzenecarbothioamide
CID 82850304
3-(2,3-dihydroxypropylsulfonylmethyl)benzenecarbothioamide
CID 82178406
N'-hydroxy-3-(2-methoxyethylsulfanylmethyl)benzenecarboximidamide
CID 43446126
2-[(3-carbamothioylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 82177610

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide?
The IUPAC name of 3-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide (CID 82178387) is 3-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide.
What is the SMILES notation for 3-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide?
The canonical SMILES for 3-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide is NC(=S)c1cccc(CSCCO)c1.
What is the InChIKey of 3-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide?
The InChIKey is FEQVOSUVRCAOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS2/c11-10(13)9-3-1-2-8(6-9)7-14-5-4-12/h1-3,6,12H,4-5,7H2,(H2,11,13).
What are the key properties of 3-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide?
3-(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 3-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide is sourced from PubChem (CID 82178387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).