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

C9H8ClN5S — CID 14140336

IUPAC2-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]guanidine
SMILESNC(N)=Nc1nnc(-c2cccc(Cl)c2)s1
InChIInChI=1S/C9H8ClN5S/c10-6-3-1-2-5(4-6)7-14-15-9(16-7)13-8(11)12/h1-4H,(H4,11,12,13,15)
InChIKeyMOEMZGDHCUOXBP-UHFFFAOYSA-N
MW253.72 g/mol
LogP1.76
Rot. Bonds2

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

2-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]guanidine (PubChem CID 14140336) has the molecular formula C9H8ClN5S and a molecular weight of 253.72 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]guanidine
PubChem CID14140336
Molecular FormulaC9H8ClN5S
Molecular Weight253.72 g/mol
Exact Mass253.02
IUPAC Name2-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]guanidine
SMILESNC(N)=Nc1nnc(-c2cccc(Cl)c2)s1
InChIInChI=1S/C9H8ClN5S/c10-6-3-1-2-5(4-6)7-14-15-9(16-7)13-8(11)12/h1-4H,(H4,11,12,13,15)
InChIKeyMOEMZGDHCUOXBP-UHFFFAOYSA-N
XLogP1.76
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.72
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]guanidine?
The IUPAC name of 2-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]guanidine (CID 14140336) is 2-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]guanidine.
What is the SMILES notation for 2-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]guanidine?
The canonical SMILES for 2-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]guanidine is NC(N)=Nc1nnc(-c2cccc(Cl)c2)s1.
What is the InChIKey of 2-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]guanidine?
The InChIKey is MOEMZGDHCUOXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5S/c10-6-3-1-2-5(4-6)7-14-15-9(16-7)13-8(11)12/h1-4H,(H4,11,12,13,15).
What are the key properties of 2-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]guanidine?
2-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]guanidine has a molecular weight of 253.72 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]guanidine is sourced from PubChem (CID 14140336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).