N-[(4-fluorophenyl)methyl]-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine

C15H12FN5O2S2 — CID 133426581

IUPACN-[(4-fluorophenyl)methyl]-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc([N+](=O)[O-])cnc1Sc1nnc(NCc2ccc(F)cc2)s1
InChIInChI=1S/C15H12FN5O2S2/c1-9-6-12(21(22)23)8-17-13(9)24-15-20-19-14(25-15)18-7-10-2-4-11(16)5-3-10/h2-6,8H,7H2,1H3,(H,18,19)
InChIKeyFSHZPHNWDXBNPH-UHFFFAOYSA-N
MW377.43 g/mol
LogP4.05
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine

N-[(4-fluorophenyl)methyl]-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 133426581) has the molecular formula C15H12FN5O2S2 and a molecular weight of 377.43 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID133426581
Molecular FormulaC15H12FN5O2S2
Molecular Weight377.43 g/mol
Exact Mass377.04
IUPAC NameN-[(4-fluorophenyl)methyl]-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc([N+](=O)[O-])cnc1Sc1nnc(NCc2ccc(F)cc2)s1
InChIInChI=1S/C15H12FN5O2S2/c1-9-6-12(21(22)23)8-17-13(9)24-15-20-19-14(25-15)18-7-10-2-4-11(16)5-3-10/h2-6,8H,7H2,1H3,(H,18,19)
InChIKeyFSHZPHNWDXBNPH-UHFFFAOYSA-N
XLogP4.05
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 133425735
N-(2-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 133425530
N-(4-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 133425543
N-[(4-fluorophenyl)methyl]-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 60517593
N-[(4-fluorophenyl)methyl]-5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 133426572
3-methyl-5-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 62475677
N-[(4-fluorophenyl)methyl]-5-(6-fluoroquinazolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-amine
CID 133426576
N-(4-fluorophenyl)-5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 18290214
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 27067460
3-bromo-N-[(4-fluorophenyl)methyl]-5-nitropyridin-2-amine
CID 79534423
N-[(4-fluorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 64913971
N-(4-chloro-3-nitrophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 27067731

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine (CID 133426581) is N-[(4-fluorophenyl)methyl]-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine is Cc1cc([N+](=O)[O-])cnc1Sc1nnc(NCc2ccc(F)cc2)s1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is FSHZPHNWDXBNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN5O2S2/c1-9-6-12(21(22)23)8-17-13(9)24-15-20-19-14(25-15)18-7-10-2-4-11(16)5-3-10/h2-6,8H,7H2,1H3,(H,18,19).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine?
N-[(4-fluorophenyl)methyl]-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 377.43 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 133426581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).