N-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine

C8H8N6O2S2 — CID 112726508

IUPACN-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(Sc2nnc(C)s2)c1[N+](=O)[O-]
InChIInChI=1S/C8H8N6O2S2/c1-4-12-13-8(17-4)18-7-5(14(15)16)6(9-2)10-3-11-7/h3H,1-2H3,(H,9,10,11)
InChIKeyPKWKWYWEZWQNFL-UHFFFAOYSA-N
MW284.33 g/mol
LogP1.74
Rot. Bonds4

About N-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine

N-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine (PubChem CID 112726508) has the molecular formula C8H8N6O2S2 and a molecular weight of 284.33 g/mol. Its IUPAC name is N-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine
PubChem CID112726508
Molecular FormulaC8H8N6O2S2
Molecular Weight284.33 g/mol
Exact Mass284.02
IUPAC NameN-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(Sc2nnc(C)s2)c1[N+](=O)[O-]
InChIInChI=1S/C8H8N6O2S2/c1-4-12-13-8(17-4)18-7-5(14(15)16)6(9-2)10-3-11-7/h3H,1-2H3,(H,9,10,11)
InChIKeyPKWKWYWEZWQNFL-UHFFFAOYSA-N
XLogP1.74
TPSA106.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.74
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

N,N-dimethyl-5-[6-(methylamino)-5-nitropyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 80882840
N-methyl-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine
CID 113221502
N-methyl-6-methylsulfanyl-5-nitropyrimidin-4-amine
CID 80886578
N-methyl-5-nitro-6-pyrimidin-2-ylsulfanylpyrimidin-4-amine
CID 80887637
5-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 80931340
N-methyl-6-(3-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 80885957
[6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-nitropyrimidin-4-yl]hydrazine
CID 106928878
6-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine
CID 38741243
5-ethyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylpyrimidin-4-amine
CID 80885817
2-(3-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,3,4-thiadiazole
CID 55100944
6-ethoxy-N-methyl-5-nitropyrimidin-4-amine
CID 23486998
[6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-yl]hydrazine
CID 80929075

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine?
The IUPAC name of N-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine (CID 112726508) is N-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for N-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine is CNc1ncnc(Sc2nnc(C)s2)c1[N+](=O)[O-].
What is the InChIKey of N-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine?
The InChIKey is PKWKWYWEZWQNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6O2S2/c1-4-12-13-8(17-4)18-7-5(14(15)16)6(9-2)10-3-11-7/h3H,1-2H3,(H,9,10,11).
What are the key properties of N-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine?
N-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine has a molecular weight of 284.33 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 112726508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).