N-(2-hydroxyethyl)benzenecarbothioamide

C9H11NOS — CID 2731056

IUPACN-(2-hydroxyethyl)benzenecarbothioamide
SMILESOCCNC(=S)c1ccccc1
InChIInChI=1S/C9H11NOS/c11-7-6-10-9(12)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,10,12)
InChIKeySUCDFYMCVUIDHV-UHFFFAOYSA-N
MW181.26 g/mol
LogP0.94
Rot. Bonds3

About N-(2-hydroxyethyl)benzenecarbothioamide

N-(2-hydroxyethyl)benzenecarbothioamide (PubChem CID 2731056) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is N-(2-hydroxyethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)benzenecarbothioamide
PubChem CID2731056
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC NameN-(2-hydroxyethyl)benzenecarbothioamide
SMILESOCCNC(=S)c1ccccc1
InChIInChI=1S/C9H11NOS/c11-7-6-10-9(12)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,10,12)
InChIKeySUCDFYMCVUIDHV-UHFFFAOYSA-N
XLogP0.94
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-phenylethyl)benzenecarbothioamide
CID 708576
N-(4-aminobutyl)benzenecarbothioamide
CID 172849592
N-(2-oxoethyl)benzenecarbothioamide
CID 134891768
1,3-diphenylpropane-1,3-dithione
CID 23346868
benzoic acid;N-(2-hydroxyethyl)benzamide
CID 68510330
1-(2-hydroxyethyl)-3-(2-phenylethyl)thiourea
CID 2166227
N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide
CID 18891957
N-ethyl-3-phenyl-3-sulfanylidenepropanamide
CID 121218710
N-(3-hydroxypropylcarbamothioyl)benzamide
CID 4927187
N-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethyl]benzenecarbothioamide
CID 12952027
2-[[1-(4-chloroanilino)-2,2-diphenylethenyl]amino]ethanol
CID 2267368
N-(1H-indol-3-ylmethyl)benzenecarbothioamide
CID 58171206

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)benzenecarbothioamide?
The IUPAC name of N-(2-hydroxyethyl)benzenecarbothioamide (CID 2731056) is N-(2-hydroxyethyl)benzenecarbothioamide.
What is the SMILES notation for N-(2-hydroxyethyl)benzenecarbothioamide?
The canonical SMILES for N-(2-hydroxyethyl)benzenecarbothioamide is OCCNC(=S)c1ccccc1.
What is the InChIKey of N-(2-hydroxyethyl)benzenecarbothioamide?
The InChIKey is SUCDFYMCVUIDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c11-7-6-10-9(12)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,10,12).
What are the key properties of N-(2-hydroxyethyl)benzenecarbothioamide?
N-(2-hydroxyethyl)benzenecarbothioamide has a molecular weight of 181.26 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)benzenecarbothioamide is sourced from PubChem (CID 2731056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).