2-[5-(2-aminophenyl)-1,3,4-thiadiazol-2-yl]guanidine

C9H10N6S — CID 14140375

IUPAC2-[5-(2-aminophenyl)-1,3,4-thiadiazol-2-yl]guanidine
SMILESNC(N)=Nc1nnc(-c2ccccc2N)s1
InChIInChI=1S/C9H10N6S/c10-6-4-2-1-3-5(6)7-14-15-9(16-7)13-8(11)12/h1-4H,10H2,(H4,11,12,13,15)
InChIKeyBFSVTMVZYWLDIF-UHFFFAOYSA-N
MW234.29 g/mol
LogP0.69
Rot. Bonds2

About 2-[5-(2-aminophenyl)-1,3,4-thiadiazol-2-yl]guanidine

2-[5-(2-aminophenyl)-1,3,4-thiadiazol-2-yl]guanidine (PubChem CID 14140375) has the molecular formula C9H10N6S and a molecular weight of 234.29 g/mol. Its IUPAC name is 2-[5-(2-aminophenyl)-1,3,4-thiadiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[5-(2-aminophenyl)-1,3,4-thiadiazol-2-yl]guanidine
PubChem CID14140375
Molecular FormulaC9H10N6S
Molecular Weight234.29 g/mol
Exact Mass234.07
IUPAC Name2-[5-(2-aminophenyl)-1,3,4-thiadiazol-2-yl]guanidine
SMILESNC(N)=Nc1nnc(-c2ccccc2N)s1
InChIInChI=1S/C9H10N6S/c10-6-4-2-1-3-5(6)7-14-15-9(16-7)13-8(11)12/h1-4H,10H2,(H4,11,12,13,15)
InChIKeyBFSVTMVZYWLDIF-UHFFFAOYSA-N
XLogP0.69
TPSA116.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(2-aminophenyl)-1,3,4-thiadiazol-2-yl]guanidine?
The IUPAC name of 2-[5-(2-aminophenyl)-1,3,4-thiadiazol-2-yl]guanidine (CID 14140375) is 2-[5-(2-aminophenyl)-1,3,4-thiadiazol-2-yl]guanidine.
What is the SMILES notation for 2-[5-(2-aminophenyl)-1,3,4-thiadiazol-2-yl]guanidine?
The canonical SMILES for 2-[5-(2-aminophenyl)-1,3,4-thiadiazol-2-yl]guanidine is NC(N)=Nc1nnc(-c2ccccc2N)s1.
What is the InChIKey of 2-[5-(2-aminophenyl)-1,3,4-thiadiazol-2-yl]guanidine?
The InChIKey is BFSVTMVZYWLDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6S/c10-6-4-2-1-3-5(6)7-14-15-9(16-7)13-8(11)12/h1-4H,10H2,(H4,11,12,13,15).
What are the key properties of 2-[5-(2-aminophenyl)-1,3,4-thiadiazol-2-yl]guanidine?
2-[5-(2-aminophenyl)-1,3,4-thiadiazol-2-yl]guanidine has a molecular weight of 234.29 g/mol, XLogP of 0.69, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-aminophenyl)-1,3,4-thiadiazol-2-yl]guanidine is sourced from PubChem (CID 14140375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).