2-[(5-anilinothiadiazol-4-yl)methyl]guanidine

C10H12N6S — CID 22219766

IUPAC2-[(5-anilinothiadiazol-4-yl)methyl]guanidine
SMILESNC(N)=NCc1nnsc1Nc1ccccc1
InChIInChI=1S/C10H12N6S/c11-10(12)13-6-8-9(17-16-15-8)14-7-4-2-1-3-5-7/h1-5,14H,6H2,(H4,11,12,13)
InChIKeyBIHVDXJURSHTFI-UHFFFAOYSA-N
MW248.32 g/mol
LogP1.06
Rot. Bonds4

About 2-[(5-anilinothiadiazol-4-yl)methyl]guanidine

2-[(5-anilinothiadiazol-4-yl)methyl]guanidine (PubChem CID 22219766) has the molecular formula C10H12N6S and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-[(5-anilinothiadiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(5-anilinothiadiazol-4-yl)methyl]guanidine
PubChem CID22219766
Molecular FormulaC10H12N6S
Molecular Weight248.32 g/mol
Exact Mass248.08
IUPAC Name2-[(5-anilinothiadiazol-4-yl)methyl]guanidine
SMILESNC(N)=NCc1nnsc1Nc1ccccc1
InChIInChI=1S/C10H12N6S/c11-10(12)13-6-8-9(17-16-15-8)14-7-4-2-1-3-5-7/h1-5,14H,6H2,(H4,11,12,13)
InChIKeyBIHVDXJURSHTFI-UHFFFAOYSA-N
XLogP1.06
TPSA102.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-anilinothiadiazol-4-yl)methyl]guanidine?
The IUPAC name of 2-[(5-anilinothiadiazol-4-yl)methyl]guanidine (CID 22219766) is 2-[(5-anilinothiadiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-[(5-anilinothiadiazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-[(5-anilinothiadiazol-4-yl)methyl]guanidine is NC(N)=NCc1nnsc1Nc1ccccc1.
What is the InChIKey of 2-[(5-anilinothiadiazol-4-yl)methyl]guanidine?
The InChIKey is BIHVDXJURSHTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6S/c11-10(12)13-6-8-9(17-16-15-8)14-7-4-2-1-3-5-7/h1-5,14H,6H2,(H4,11,12,13).
What are the key properties of 2-[(5-anilinothiadiazol-4-yl)methyl]guanidine?
2-[(5-anilinothiadiazol-4-yl)methyl]guanidine has a molecular weight of 248.32 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-anilinothiadiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 22219766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).