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

C12H14N4S2 — CID 804205

IUPACN-(2,1,3-benzothiadiazol-5-yl)piperidine-1-carbothioamide
SMILESS=C(Nc1ccc2nsnc2c1)N1CCCCC1
InChIInChI=1S/C12H14N4S2/c17-12(16-6-2-1-3-7-16)13-9-4-5-10-11(8-9)15-18-14-10/h4-5,8H,1-3,6-7H2,(H,13,17)
InChIKeyKWXFOFBNXPEQAH-UHFFFAOYSA-N
MW278.41 g/mol
LogP2.87
Rot. Bonds1

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

N-(2,1,3-benzothiadiazol-5-yl)piperidine-1-carbothioamide (PubChem CID 804205) has the molecular formula C12H14N4S2 and a molecular weight of 278.41 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-5-yl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-5-yl)piperidine-1-carbothioamide
PubChem CID804205
Molecular FormulaC12H14N4S2
Molecular Weight278.41 g/mol
Exact Mass278.07
IUPAC NameN-(2,1,3-benzothiadiazol-5-yl)piperidine-1-carbothioamide
SMILESS=C(Nc1ccc2nsnc2c1)N1CCCCC1
InChIInChI=1S/C12H14N4S2/c17-12(16-6-2-1-3-7-16)13-9-4-5-10-11(8-9)15-18-14-10/h4-5,8H,1-3,6-7H2,(H,13,17)
InChIKeyKWXFOFBNXPEQAH-UHFFFAOYSA-N
XLogP2.87
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.41
LogP ≤ 52.87
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)piperidine-1-carbothioamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-5-yl)piperidine-1-carbothioamide (CID 804205) is N-(2,1,3-benzothiadiazol-5-yl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-5-yl)piperidine-1-carbothioamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-5-yl)piperidine-1-carbothioamide is S=C(Nc1ccc2nsnc2c1)N1CCCCC1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-5-yl)piperidine-1-carbothioamide?
The InChIKey is KWXFOFBNXPEQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S2/c17-12(16-6-2-1-3-7-16)13-9-4-5-10-11(8-9)15-18-14-10/h4-5,8H,1-3,6-7H2,(H,13,17).
What are the key properties of N-(2,1,3-benzothiadiazol-5-yl)piperidine-1-carbothioamide?
N-(2,1,3-benzothiadiazol-5-yl)piperidine-1-carbothioamide has a molecular weight of 278.41 g/mol, XLogP of 2.87, 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)piperidine-1-carbothioamide is sourced from PubChem (CID 804205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).