5-phenylthiophene-2-carbothioamide

C11H9NS2 — CID 130018907

IUPAC5-phenylthiophene-2-carbothioamide
SMILESNC(=S)c1ccc(-c2ccccc2)s1
InChIInChI=1S/C11H9NS2/c12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h1-7H,(H2,12,13)
InChIKeyDISAHEDJTHUOTD-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.05
Rot. Bonds2

About 5-phenylthiophene-2-carbothioamide

5-phenylthiophene-2-carbothioamide (PubChem CID 130018907) has the molecular formula C11H9NS2 and a molecular weight of 219.33 g/mol. Its IUPAC name is 5-phenylthiophene-2-carbothioamide.

Molecular Properties

Compound Name5-phenylthiophene-2-carbothioamide
PubChem CID130018907
Molecular FormulaC11H9NS2
Molecular Weight219.33 g/mol
Exact Mass219.02
IUPAC Name5-phenylthiophene-2-carbothioamide
SMILESNC(=S)c1ccc(-c2ccccc2)s1
InChIInChI=1S/C11H9NS2/c12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h1-7H,(H2,12,13)
InChIKeyDISAHEDJTHUOTD-UHFFFAOYSA-N
XLogP3.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-phenylthiophene-2-carbothioamide?
The IUPAC name of 5-phenylthiophene-2-carbothioamide (CID 130018907) is 5-phenylthiophene-2-carbothioamide.
What is the SMILES notation for 5-phenylthiophene-2-carbothioamide?
The canonical SMILES for 5-phenylthiophene-2-carbothioamide is NC(=S)c1ccc(-c2ccccc2)s1.
What is the InChIKey of 5-phenylthiophene-2-carbothioamide?
The InChIKey is DISAHEDJTHUOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NS2/c12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h1-7H,(H2,12,13).
What are the key properties of 5-phenylthiophene-2-carbothioamide?
5-phenylthiophene-2-carbothioamide has a molecular weight of 219.33 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylthiophene-2-carbothioamide is sourced from PubChem (CID 130018907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).