N,N-dimethyl-5-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]-1,3,4-thiadiazol-2-amine

C10H12N6O2S2 — CID 80883841

IUPACN,N-dimethyl-5-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCNc1ccc([N+](=O)[O-])c(Sc2nnc(N(C)C)s2)n1
InChIInChI=1S/C10H12N6O2S2/c1-11-7-5-4-6(16(17)18)8(12-7)19-10-14-13-9(20-10)15(2)3/h4-5H,1-3H3,(H,11,12)
InChIKeyOMAYERRLCQTHKK-UHFFFAOYSA-N
MW312.38 g/mol
LogP2.10
Rot. Bonds5

About N,N-dimethyl-5-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]-1,3,4-thiadiazol-2-amine

N,N-dimethyl-5-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 80883841) has the molecular formula C10H12N6O2S2 and a molecular weight of 312.38 g/mol. Its IUPAC name is N,N-dimethyl-5-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN,N-dimethyl-5-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID80883841
Molecular FormulaC10H12N6O2S2
Molecular Weight312.38 g/mol
Exact Mass312.05
IUPAC NameN,N-dimethyl-5-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCNc1ccc([N+](=O)[O-])c(Sc2nnc(N(C)C)s2)n1
InChIInChI=1S/C10H12N6O2S2/c1-11-7-5-4-6(16(17)18)8(12-7)19-10-14-13-9(20-10)15(2)3/h4-5H,1-3H3,(H,11,12)
InChIKeyOMAYERRLCQTHKK-UHFFFAOYSA-N
XLogP2.10
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-methyl-5-nitropyridin-2-amine
CID 80894200
N,N-dimethyl-5-[6-(methylamino)-5-nitropyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 80882840
4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-nitrobenzoic acid
CID 104500013
5-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 80931340
3-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]butan-2-ol
CID 107772864
5-(3-fluoro-2-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63738179
6-benzylsulfanyl-N-methyl-5-nitropyridin-2-amine
CID 80885163
5-(3-amino-5-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 80883642
2-N,6-N-dimethyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
CID 80812701
6-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-N-methyl-5-nitropyridin-2-amine
CID 81469195
N,N-dimethyl-5-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 80882839
6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-ethyl-5-nitropyridin-2-amine
CID 106928658

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N,N-dimethyl-5-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]-1,3,4-thiadiazol-2-amine (CID 80883841) is N,N-dimethyl-5-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N,N-dimethyl-5-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N,N-dimethyl-5-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]-1,3,4-thiadiazol-2-amine is CNc1ccc([N+](=O)[O-])c(Sc2nnc(N(C)C)s2)n1.
What is the InChIKey of N,N-dimethyl-5-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is OMAYERRLCQTHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O2S2/c1-11-7-5-4-6(16(17)18)8(12-7)19-10-14-13-9(20-10)15(2)3/h4-5H,1-3H3,(H,11,12).
What are the key properties of N,N-dimethyl-5-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]-1,3,4-thiadiazol-2-amine?
N,N-dimethyl-5-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 312.38 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80883841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).