N-(2,1,3-benzothiadiazol-5-yl)pyrrolidine-1-carbothioamide

C11H12N4S2 — CID 753172

IUPACN-(2,1,3-benzothiadiazol-5-yl)pyrrolidine-1-carbothioamide
SMILESS=C(Nc1ccc2nsnc2c1)N1CCCC1
InChIInChI=1S/C11H12N4S2/c16-11(15-5-1-2-6-15)12-8-3-4-9-10(7-8)14-17-13-9/h3-4,7H,1-2,5-6H2,(H,12,16)
InChIKeyROWKHRWNMQPEIS-UHFFFAOYSA-N
MW264.38 g/mol
LogP2.48
Rot. Bonds1

About N-(2,1,3-benzothiadiazol-5-yl)pyrrolidine-1-carbothioamide

N-(2,1,3-benzothiadiazol-5-yl)pyrrolidine-1-carbothioamide (PubChem CID 753172) has the molecular formula C11H12N4S2 and a molecular weight of 264.38 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-5-yl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-5-yl)pyrrolidine-1-carbothioamide
PubChem CID753172
Molecular FormulaC11H12N4S2
Molecular Weight264.38 g/mol
Exact Mass264.05
IUPAC NameN-(2,1,3-benzothiadiazol-5-yl)pyrrolidine-1-carbothioamide
SMILESS=C(Nc1ccc2nsnc2c1)N1CCCC1
InChIInChI=1S/C11H12N4S2/c16-11(15-5-1-2-6-15)12-8-3-4-9-10(7-8)14-17-13-9/h3-4,7H,1-2,5-6H2,(H,12,16)
InChIKeyROWKHRWNMQPEIS-UHFFFAOYSA-N
XLogP2.48
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,1,3-benzothiadiazol-5-yl)pyrrolidine-1-carbothioamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-5-yl)pyrrolidine-1-carbothioamide (CID 753172) is N-(2,1,3-benzothiadiazol-5-yl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-5-yl)pyrrolidine-1-carbothioamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-5-yl)pyrrolidine-1-carbothioamide is S=C(Nc1ccc2nsnc2c1)N1CCCC1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-5-yl)pyrrolidine-1-carbothioamide?
The InChIKey is ROWKHRWNMQPEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S2/c16-11(15-5-1-2-6-15)12-8-3-4-9-10(7-8)14-17-13-9/h3-4,7H,1-2,5-6H2,(H,12,16).
What are the key properties of N-(2,1,3-benzothiadiazol-5-yl)pyrrolidine-1-carbothioamide?
N-(2,1,3-benzothiadiazol-5-yl)pyrrolidine-1-carbothioamide has a molecular weight of 264.38 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-5-yl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 753172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).