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

C11H11N5O2S2 — CID 133425735

IUPAC5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(Sc2ncc([N+](=O)[O-])cc2C)s1
InChIInChI=1S/C11H11N5O2S2/c1-3-4-12-10-14-15-11(20-10)19-9-7(2)5-8(6-13-9)16(17)18/h3,5-6H,1,4H2,2H3,(H,12,14)
InChIKeyBDBMCIZUPRZDMK-UHFFFAOYSA-N
MW309.38 g/mol
LogP2.90
Rot. Bonds6

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

5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine (PubChem CID 133425735) has the molecular formula C11H11N5O2S2 and a molecular weight of 309.38 g/mol. Its IUPAC name is 5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
PubChem CID133425735
Molecular FormulaC11H11N5O2S2
Molecular Weight309.38 g/mol
Exact Mass309.04
IUPAC Name5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(Sc2ncc([N+](=O)[O-])cc2C)s1
InChIInChI=1S/C11H11N5O2S2/c1-3-4-12-10-14-15-11(20-10)19-9-7(2)5-8(6-13-9)16(17)18/h3,5-6H,1,4H2,2H3,(H,12,14)
InChIKeyBDBMCIZUPRZDMK-UHFFFAOYSA-N
XLogP2.90
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-fluorophenyl)methyl]-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 133426581
N-(4-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 133425543
N-(2-methoxyphenyl)-5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 133425530
5-(4-nitrophenyl)-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 86178126
5-methylsulfanyl-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 83380562
5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 7797990
N-(2,5-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798293
(2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7797123
N-(3,4-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798112
5-[2-(3-methylphenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 7797206
5-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 9336948
2-benzylsulfanyl-3-methyl-5-nitropyridine
CID 67173438

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine (CID 133425735) is 5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine is C=CCNc1nnc(Sc2ncc([N+](=O)[O-])cc2C)s1.
What is the InChIKey of 5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The InChIKey is BDBMCIZUPRZDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2S2/c1-3-4-12-10-14-15-11(20-10)19-9-7(2)5-8(6-13-9)16(17)18/h3,5-6H,1,4H2,2H3,(H,12,14).
What are the key properties of 5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine has a molecular weight of 309.38 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 133425735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).