N-phenylthiophene-2-carbothioamide

C11H9NS2 — CID 5371619

IUPACN-phenylthiophene-2-carbothioamide
SMILESS=C(Nc1ccccc1)c1cccs1
InChIInChI=1S/C11H9NS2/c13-11(10-7-4-8-14-10)12-9-5-2-1-3-6-9/h1-8H,(H,12,13)
InChIKeyGISYNTHNAXYWPX-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.54
Rot. Bonds2

About N-phenylthiophene-2-carbothioamide

N-phenylthiophene-2-carbothioamide (PubChem CID 5371619) has the molecular formula C11H9NS2 and a molecular weight of 219.33 g/mol. Its IUPAC name is N-phenylthiophene-2-carbothioamide.

Molecular Properties

Compound NameN-phenylthiophene-2-carbothioamide
PubChem CID5371619
Molecular FormulaC11H9NS2
Molecular Weight219.33 g/mol
Exact Mass219.02
IUPAC NameN-phenylthiophene-2-carbothioamide
SMILESS=C(Nc1ccccc1)c1cccs1
InChIInChI=1S/C11H9NS2/c13-11(10-7-4-8-14-10)12-9-5-2-1-3-6-9/h1-8H,(H,12,13)
InChIKeyGISYNTHNAXYWPX-UHFFFAOYSA-N
XLogP3.54
TPSA12.03 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 ≤ 53.54
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 N-phenylthiophene-2-carbothioamide?
The IUPAC name of N-phenylthiophene-2-carbothioamide (CID 5371619) is N-phenylthiophene-2-carbothioamide.
What is the SMILES notation for N-phenylthiophene-2-carbothioamide?
The canonical SMILES for N-phenylthiophene-2-carbothioamide is S=C(Nc1ccccc1)c1cccs1.
What is the InChIKey of N-phenylthiophene-2-carbothioamide?
The InChIKey is GISYNTHNAXYWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NS2/c13-11(10-7-4-8-14-10)12-9-5-2-1-3-6-9/h1-8H,(H,12,13).
What are the key properties of N-phenylthiophene-2-carbothioamide?
N-phenylthiophene-2-carbothioamide has a molecular weight of 219.33 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylthiophene-2-carbothioamide is sourced from PubChem (CID 5371619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).