2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-4-carbothioamide

C12H8ClN5S2 — CID 65473602

IUPAC2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(Nc2c(Cl)ccc3nsnc23)c1
InChIInChI=1S/C12H8ClN5S2/c13-7-1-2-8-11(18-20-17-8)10(7)16-9-5-6(12(14)19)3-4-15-9/h1-5H,(H2,14,19)(H,15,16)
InChIKeyBPNZMGJJOYIDTO-UHFFFAOYSA-N
MW321.82 g/mol
LogP3.12
Rot. Bonds3

About 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-4-carbothioamide

2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-4-carbothioamide (PubChem CID 65473602) has the molecular formula C12H8ClN5S2 and a molecular weight of 321.82 g/mol. Its IUPAC name is 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-4-carbothioamide
PubChem CID65473602
Molecular FormulaC12H8ClN5S2
Molecular Weight321.82 g/mol
Exact Mass320.99
IUPAC Name2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(Nc2c(Cl)ccc3nsnc23)c1
InChIInChI=1S/C12H8ClN5S2/c13-7-1-2-8-11(18-20-17-8)10(7)16-9-5-6(12(14)19)3-4-15-9/h1-5H,(H2,14,19)(H,15,16)
InChIKeyBPNZMGJJOYIDTO-UHFFFAOYSA-N
XLogP3.12
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.82
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-4-carbothioamide?
The IUPAC name of 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-4-carbothioamide (CID 65473602) is 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-4-carbothioamide.
What is the SMILES notation for 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-4-carbothioamide?
The canonical SMILES for 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-4-carbothioamide is NC(=S)c1ccnc(Nc2c(Cl)ccc3nsnc23)c1.
What is the InChIKey of 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-4-carbothioamide?
The InChIKey is BPNZMGJJOYIDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN5S2/c13-7-1-2-8-11(18-20-17-8)10(7)16-9-5-6(12(14)19)3-4-15-9/h1-5H,(H2,14,19)(H,15,16).
What are the key properties of 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-4-carbothioamide?
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-4-carbothioamide has a molecular weight of 321.82 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-4-carbothioamide is sourced from PubChem (CID 65473602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).