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

C9H11N7O2S2 — CID 80882840

IUPACN,N-dimethyl-5-[6-(methylamino)-5-nitropyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine
SMILESCNc1ncnc(Sc2nnc(N(C)C)s2)c1[N+](=O)[O-]
InChIInChI=1S/C9H11N7O2S2/c1-10-6-5(16(17)18)7(12-4-11-6)19-9-14-13-8(20-9)15(2)3/h4H,1-3H3,(H,10,11,12)
InChIKeyCRLOWDOFYRMFTM-UHFFFAOYSA-N
MW313.37 g/mol
LogP1.50
Rot. Bonds5

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

N,N-dimethyl-5-[6-(methylamino)-5-nitropyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine (PubChem CID 80882840) has the molecular formula C9H11N7O2S2 and a molecular weight of 313.37 g/mol. Its IUPAC name is N,N-dimethyl-5-[6-(methylamino)-5-nitropyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN,N-dimethyl-5-[6-(methylamino)-5-nitropyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine
PubChem CID80882840
Molecular FormulaC9H11N7O2S2
Molecular Weight313.37 g/mol
Exact Mass313.04
IUPAC NameN,N-dimethyl-5-[6-(methylamino)-5-nitropyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine
SMILESCNc1ncnc(Sc2nnc(N(C)C)s2)c1[N+](=O)[O-]
InChIInChI=1S/C9H11N7O2S2/c1-10-6-5(16(17)18)7(12-4-11-6)19-9-14-13-8(20-9)15(2)3/h4H,1-3H3,(H,10,11,12)
InChIKeyCRLOWDOFYRMFTM-UHFFFAOYSA-N
XLogP1.50
TPSA109.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-5-[6-(methylamino)-5-nitropyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine with MolForge

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Launch Full Analysis

Related Compounds

5-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 80931340
N-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine
CID 112726508
N,N-dimethyl-5-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 80882839
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
N,N-dimethyl-5-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]-1,3,4-thiadiazol-2-amine
CID 80883841
5-(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 80930893
N-methyl-6-(3-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 80885957
5-(3-fluoro-2-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63738179
5-(6-hydrazinyl-5-propylpyrimidin-4-yl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 80931194
6-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine
CID 38741243

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-[6-(methylamino)-5-nitropyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N,N-dimethyl-5-[6-(methylamino)-5-nitropyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine (CID 80882840) is N,N-dimethyl-5-[6-(methylamino)-5-nitropyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N,N-dimethyl-5-[6-(methylamino)-5-nitropyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N,N-dimethyl-5-[6-(methylamino)-5-nitropyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine is CNc1ncnc(Sc2nnc(N(C)C)s2)c1[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-5-[6-(methylamino)-5-nitropyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine?
The InChIKey is CRLOWDOFYRMFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7O2S2/c1-10-6-5(16(17)18)7(12-4-11-6)19-9-14-13-8(20-9)15(2)3/h4H,1-3H3,(H,10,11,12).
What are the key properties of N,N-dimethyl-5-[6-(methylamino)-5-nitropyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine?
N,N-dimethyl-5-[6-(methylamino)-5-nitropyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine has a molecular weight of 313.37 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-[6-(methylamino)-5-nitropyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80882840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).