N,N'-bis[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine

C19H16F2N6S4 — CID 72735470

IUPACN,N'-bis[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine
SMILESFc1cccc(CSc2nnc(NCNc3nnc(SCc4cccc(F)c4)s3)s2)c1
InChIInChI=1S/C19H16F2N6S4/c20-14-5-1-3-12(7-14)9-28-18-26-24-16(30-18)22-11-23-17-25-27-19(31-17)29-10-13-4-2-6-15(21)8-13/h1-8H,9-11H2,(H,22,24)(H,23,25)
InChIKeyYJXKTSXIBKNJMV-UHFFFAOYSA-N
MW494.64 g/mol
LogP5.73
Rot. Bonds10

About N,N'-bis[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine

N,N'-bis[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine (PubChem CID 72735470) has the molecular formula C19H16F2N6S4 and a molecular weight of 494.64 g/mol. Its IUPAC name is N,N'-bis[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine.

Molecular Properties

Compound NameN,N'-bis[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine
PubChem CID72735470
Molecular FormulaC19H16F2N6S4
Molecular Weight494.64 g/mol
Exact Mass494.03
IUPAC NameN,N'-bis[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine
SMILESFc1cccc(CSc2nnc(NCNc3nnc(SCc4cccc(F)c4)s3)s2)c1
InChIInChI=1S/C19H16F2N6S4/c20-14-5-1-3-12(7-14)9-28-18-26-24-16(30-18)22-11-23-17-25-27-19(31-17)29-10-13-4-2-6-15(21)8-13/h1-8H,9-11H2,(H,22,24)(H,23,25)
InChIKeyYJXKTSXIBKNJMV-UHFFFAOYSA-N
XLogP5.73
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 23931767
1-ethyl-3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
CID 1481786
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 3409073
4-bromo-N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 23876419
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 4108112
5-[(3-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 83380839
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 4081988
5-[(3-methoxyphenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
CID 48915004
N-(3-fluorophenyl)-5-(pyrimidin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 99795044
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
CID 4163720
N-hexyl-5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 110826865
4-butoxy-N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 4602505

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine?
The IUPAC name of N,N'-bis[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine (CID 72735470) is N,N'-bis[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine.
What is the SMILES notation for N,N'-bis[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine?
The canonical SMILES for N,N'-bis[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine is Fc1cccc(CSc2nnc(NCNc3nnc(SCc4cccc(F)c4)s3)s2)c1.
What is the InChIKey of N,N'-bis[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine?
The InChIKey is YJXKTSXIBKNJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6S4/c20-14-5-1-3-12(7-14)9-28-18-26-24-16(30-18)22-11-23-17-25-27-19(31-17)29-10-13-4-2-6-15(21)8-13/h1-8H,9-11H2,(H,22,24)(H,23,25).
What are the key properties of N,N'-bis[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine?
N,N'-bis[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine has a molecular weight of 494.64 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine is sourced from PubChem (CID 72735470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).