N-(2-phenylethyl)ethanethioamide

C10H13NS — CID 58678856

IUPACN-(2-phenylethyl)ethanethioamide
SMILESCC(=S)NCCc1ccccc1
InChIInChI=1S/C10H13NS/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12)
InChIKeyZUIJUVQYUZXZBG-UHFFFAOYSA-N
MW179.29 g/mol
LogP2.17
Rot. Bonds3

About N-(2-phenylethyl)ethanethioamide

N-(2-phenylethyl)ethanethioamide (PubChem CID 58678856) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is N-(2-phenylethyl)ethanethioamide.

Molecular Properties

Compound NameN-(2-phenylethyl)ethanethioamide
PubChem CID58678856
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC NameN-(2-phenylethyl)ethanethioamide
SMILESCC(=S)NCCc1ccccc1
InChIInChI=1S/C10H13NS/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12)
InChIKeyZUIJUVQYUZXZBG-UHFFFAOYSA-N
XLogP2.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-benzylethanethioamide
CID 3598879
N-(2-phenylethyl)benzenecarbothioamide
CID 708576
2-phenylethylcarbamothioylsulfanyl N-(2-phenylethyl)carbamodithioate
CID 154488014
sodium N-(2-phenylethyl)carbamodithioate
CID 23697126
1-(2-hydroxyethyl)-3-(2-phenylethyl)thiourea
CID 2166227
molecular hydrogen;2-phenylethylcarbamic acid
CID 145072858
1-(2-methylbutan-2-yl)-3-(2-phenylethyl)thiourea
CID 19652822
1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea
CID 2171228
N-(2-phenylethyl)thiomorpholine-4-carbothioamide
CID 3686189
1-(2-tert-butylphenyl)-3-(2-phenylethyl)thiourea
CID 7939289
2-phenylethylcarbamothioic S-acid
CID 11116669
1-(2-phenylethyl)-3-prop-1-en-2-ylurea
CID 108910178

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)ethanethioamide?
The IUPAC name of N-(2-phenylethyl)ethanethioamide (CID 58678856) is N-(2-phenylethyl)ethanethioamide.
What is the SMILES notation for N-(2-phenylethyl)ethanethioamide?
The canonical SMILES for N-(2-phenylethyl)ethanethioamide is CC(=S)NCCc1ccccc1.
What is the InChIKey of N-(2-phenylethyl)ethanethioamide?
The InChIKey is ZUIJUVQYUZXZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12).
What are the key properties of N-(2-phenylethyl)ethanethioamide?
N-(2-phenylethyl)ethanethioamide has a molecular weight of 179.29 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)ethanethioamide is sourced from PubChem (CID 58678856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).