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

C9H8N6O2S — CID 14140345

IUPAC2-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]guanidine
SMILESNC(N)=Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C9H8N6O2S/c10-8(11)12-9-14-13-7(18-9)5-1-3-6(4-2-5)15(16)17/h1-4H,(H4,10,11,12,14)
InChIKeyUURJTGKKVSDSGI-UHFFFAOYSA-N
MW264.27 g/mol
LogP1.02
Rot. Bonds3

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

2-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]guanidine (PubChem CID 14140345) has the molecular formula C9H8N6O2S and a molecular weight of 264.27 g/mol. Its IUPAC name is 2-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]guanidine
PubChem CID14140345
Molecular FormulaC9H8N6O2S
Molecular Weight264.27 g/mol
Exact Mass264.04
IUPAC Name2-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]guanidine
SMILESNC(N)=Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C9H8N6O2S/c10-8(11)12-9-14-13-7(18-9)5-1-3-6(4-2-5)15(16)17/h1-4H,(H4,10,11,12,14)
InChIKeyUURJTGKKVSDSGI-UHFFFAOYSA-N
XLogP1.02
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-[4-[(5-nitro-1H-indol-3-yl)diazenyl]phenyl]-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanimine
CID 138374127
2-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]guanidine
CID 14140336
5-(4-nitrophenyl)-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 86178126
2-[(4-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol
CID 177487794
2-[4-methyl-5-[2-(4-nitroanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine
CID 24830655
4-hydroxy-2-(4-nitrophenyl)-1,3-thiazin-6-one
CID 135802594
amino 2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 66826514
1,4-dinitrobenzene;nitrous acid
CID 174371180
2-(2-hydroxy-4-nitrophenyl)guanidine
CID 174617982
methyl 2-(diaminomethylideneamino)-5-(3-nitrophenyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 18323149
2-(4-chlorophenyl)sulfanyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4197981
methyl-[3-(4-nitrophenyl)-1,4,2-dithiazol-5-ylidene]sulfanium
CID 10089745

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]guanidine?
The IUPAC name of 2-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]guanidine (CID 14140345) is 2-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]guanidine.
What is the SMILES notation for 2-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]guanidine?
The canonical SMILES for 2-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]guanidine is NC(N)=Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 2-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]guanidine?
The InChIKey is UURJTGKKVSDSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6O2S/c10-8(11)12-9-14-13-7(18-9)5-1-3-6(4-2-5)15(16)17/h1-4H,(H4,10,11,12,14).
What are the key properties of 2-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]guanidine?
2-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]guanidine has a molecular weight of 264.27 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]guanidine is sourced from PubChem (CID 14140345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).