4-[3-[(3-fluorophenyl)methyl-pyridin-2-ylamino]propylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine

C17H19FN6OS — CID 173406972

IUPAC4-[3-[(3-fluorophenyl)methyl-pyridin-2-ylamino]propylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine
SMILESNc1n[s+]([O-])[nH]/c1=N/CCCN(Cc1cccc(F)c1)c1ccccn1
InChIInChI=1S/C17H19FN6OS/c18-14-6-3-5-13(11-14)12-24(15-7-1-2-8-20-15)10-4-9-21-17-16(19)22-26(25)23-17/h1-3,5-8,11H,4,9-10,12H2,(H2,19,22)(H,21,23)
InChIKeyWOKDXBBTUFDCKL-UHFFFAOYSA-N
MW374.45 g/mol
LogP2.25
Rot. Bonds7

About 4-[3-[(3-fluorophenyl)methyl-pyridin-2-ylamino]propylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine

4-[3-[(3-fluorophenyl)methyl-pyridin-2-ylamino]propylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine (PubChem CID 173406972) has the molecular formula C17H19FN6OS and a molecular weight of 374.45 g/mol. Its IUPAC name is 4-[3-[(3-fluorophenyl)methyl-pyridin-2-ylamino]propylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine.

Molecular Properties

Compound Name4-[3-[(3-fluorophenyl)methyl-pyridin-2-ylamino]propylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine
PubChem CID173406972
Molecular FormulaC17H19FN6OS
Molecular Weight374.45 g/mol
Exact Mass374.13
IUPAC Name4-[3-[(3-fluorophenyl)methyl-pyridin-2-ylamino]propylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine
SMILESNc1n[s+]([O-])[nH]/c1=N/CCCN(Cc1cccc(F)c1)c1ccccn1
InChIInChI=1S/C17H19FN6OS/c18-14-6-3-5-13(11-14)12-24(15-7-1-2-8-20-15)10-4-9-21-17-16(19)22-26(25)23-17/h1-3,5-8,11H,4,9-10,12H2,(H2,19,22)(H,21,23)
InChIKeyWOKDXBBTUFDCKL-UHFFFAOYSA-N
XLogP2.25
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(4-benzylimino-1-oxido-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]propyl]-N-(thiophen-2-ylmethyl)pyridin-2-amine
CID 135986130
N-[(3-fluorophenyl)methyl]-N-pyridin-2-ylfuran-2-carboxamide
CID 35578218
N'-[(3,5-difluorophenyl)methyl]-N'-(3-fluorophenyl)propane-1,3-diamine
CID 104530933
2-N-[(3-fluorophenyl)methyl]-2-N-methylpyridine-2,5-diamine
CID 28801852
2-(2-chlorophenoxy)-N-[(3-fluorophenyl)methyl]-N-pyridin-2-ylacetamide
CID 35577428
8-N-[(3-fluorophenyl)methyl]-8-N-methylquinoline-5,8-diamine
CID 43450087
2-(3-fluorophenyl)-1-pyridin-2-ylethanamine
CID 60819500
N-[2-(3-fluorophenyl)ethyl]pyridin-2-amine
CID 43400460
2-[(3-chlorophenyl)methyl-pyridin-2-ylamino]-1-(4-nitrophenyl)ethanone
CID 110830112
N-[(3-fluorophenyl)methyl]-5-phenyl-N-pyridin-2-yl-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 29139853
N'-(3-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]propane-1,3-diamine
CID 28770717
N'-benzyl-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine;N'-[(4-chlorophenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine
CID 70976609

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-fluorophenyl)methyl-pyridin-2-ylamino]propylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine?
The IUPAC name of 4-[3-[(3-fluorophenyl)methyl-pyridin-2-ylamino]propylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine (CID 173406972) is 4-[3-[(3-fluorophenyl)methyl-pyridin-2-ylamino]propylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine.
What is the SMILES notation for 4-[3-[(3-fluorophenyl)methyl-pyridin-2-ylamino]propylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine?
The canonical SMILES for 4-[3-[(3-fluorophenyl)methyl-pyridin-2-ylamino]propylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine is Nc1n[s+]([O-])[nH]/c1=N/CCCN(Cc1cccc(F)c1)c1ccccn1.
What is the InChIKey of 4-[3-[(3-fluorophenyl)methyl-pyridin-2-ylamino]propylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine?
The InChIKey is WOKDXBBTUFDCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6OS/c18-14-6-3-5-13(11-14)12-24(15-7-1-2-8-20-15)10-4-9-21-17-16(19)22-26(25)23-17/h1-3,5-8,11H,4,9-10,12H2,(H2,19,22)(H,21,23).
What are the key properties of 4-[3-[(3-fluorophenyl)methyl-pyridin-2-ylamino]propylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine?
4-[3-[(3-fluorophenyl)methyl-pyridin-2-ylamino]propylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine has a molecular weight of 374.45 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-fluorophenyl)methyl-pyridin-2-ylamino]propylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine is sourced from PubChem (CID 173406972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).