N-benzylthiophene-2-carbothioamide

C12H11NS2 — CID 5298964

IUPACN-benzylthiophene-2-carbothioamide
SMILESS=C(NCc1ccccc1)c1cccs1
InChIInChI=1S/C12H11NS2/c14-12(11-7-4-8-15-11)13-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,13,14)
InChIKeyLBAICCQMMUNJKQ-UHFFFAOYSA-N
MW233.36 g/mol
LogP3.21
Rot. Bonds3

About N-benzylthiophene-2-carbothioamide

N-benzylthiophene-2-carbothioamide (PubChem CID 5298964) has the molecular formula C12H11NS2 and a molecular weight of 233.36 g/mol. Its IUPAC name is N-benzylthiophene-2-carbothioamide.

Molecular Properties

Compound NameN-benzylthiophene-2-carbothioamide
PubChem CID5298964
Molecular FormulaC12H11NS2
Molecular Weight233.36 g/mol
Exact Mass233.03
IUPAC NameN-benzylthiophene-2-carbothioamide
SMILESS=C(NCc1ccccc1)c1cccs1
InChIInChI=1S/C12H11NS2/c14-12(11-7-4-8-15-11)13-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,13,14)
InChIKeyLBAICCQMMUNJKQ-UHFFFAOYSA-N
XLogP3.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 53.21
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-benzylthiophene-2-carbothioamide?
The IUPAC name of N-benzylthiophene-2-carbothioamide (CID 5298964) is N-benzylthiophene-2-carbothioamide.
What is the SMILES notation for N-benzylthiophene-2-carbothioamide?
The canonical SMILES for N-benzylthiophene-2-carbothioamide is S=C(NCc1ccccc1)c1cccs1.
What is the InChIKey of N-benzylthiophene-2-carbothioamide?
The InChIKey is LBAICCQMMUNJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NS2/c14-12(11-7-4-8-15-11)13-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,13,14).
What are the key properties of N-benzylthiophene-2-carbothioamide?
N-benzylthiophene-2-carbothioamide has a molecular weight of 233.36 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylthiophene-2-carbothioamide is sourced from PubChem (CID 5298964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).