2-phenylsulfanylethanethioamide

C8H9NS2 — CID 2778855

IUPAC2-phenylsulfanylethanethioamide
SMILESNC(=S)CSc1ccccc1
InChIInChI=1S/C8H9NS2/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
InChIKeyZRDOSZLCJHRADP-UHFFFAOYSA-N
MW183.30 g/mol
LogP2.06
Rot. Bonds3

About 2-phenylsulfanylethanethioamide

2-phenylsulfanylethanethioamide (PubChem CID 2778855) has the molecular formula C8H9NS2 and a molecular weight of 183.30 g/mol. Its IUPAC name is 2-phenylsulfanylethanethioamide.

Molecular Properties

Compound Name2-phenylsulfanylethanethioamide
PubChem CID2778855
Molecular FormulaC8H9NS2
Molecular Weight183.30 g/mol
Exact Mass183.02
IUPAC Name2-phenylsulfanylethanethioamide
SMILESNC(=S)CSc1ccccc1
InChIInChI=1S/C8H9NS2/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
InChIKeyZRDOSZLCJHRADP-UHFFFAOYSA-N
XLogP2.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Phenyl-2-aminoethyl sulfide
CID 37013
Phenyl Vinyl Sulfide
CID 74572
(Ethylthio)benzene
CID 12144
(Phenylthio)acetonitrile
CID 78891
Phenyl propyl sulfide
CID 13407
S-Allylthiobenzene
CID 79180
Phenylthiopropylamine
CID 150958
Benzene, (butylthio)-
CID 136905
Ethanamine, 2-(phenylthio)-, hydrochloride
CID 37012
(2R)-1-phenylsulfanylpropan-2-amine;hydrochloride
CID 13628023
[(4-Aminobutyl)sulfanyl]benzene
CID 14708924
5-(Phenylsulfanyl)pentan-1-amine
CID 15227684

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylethanethioamide?
The IUPAC name of 2-phenylsulfanylethanethioamide (CID 2778855) is 2-phenylsulfanylethanethioamide.
What is the SMILES notation for 2-phenylsulfanylethanethioamide?
The canonical SMILES for 2-phenylsulfanylethanethioamide is NC(=S)CSc1ccccc1.
What is the InChIKey of 2-phenylsulfanylethanethioamide?
The InChIKey is ZRDOSZLCJHRADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NS2/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10).
What are the key properties of 2-phenylsulfanylethanethioamide?
2-phenylsulfanylethanethioamide has a molecular weight of 183.30 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylethanethioamide is sourced from PubChem (CID 2778855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).