N-methyl-5-(nitromethylsulfanyl)-1,3,4-thiadiazol-2-amine

C4H6N4O2S2 — CID 131089595

IUPACN-methyl-5-(nitromethylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(SC[N+](=O)[O-])s1
InChIInChI=1S/C4H6N4O2S2/c1-5-3-6-7-4(12-3)11-2-8(9)10/h2H2,1H3,(H,5,6)
InChIKeySCGWPHYCBKKVNM-UHFFFAOYSA-N
MW206.25 g/mol
LogP0.91
Rot. Bonds4

About N-methyl-5-(nitromethylsulfanyl)-1,3,4-thiadiazol-2-amine

N-methyl-5-(nitromethylsulfanyl)-1,3,4-thiadiazol-2-amine (PubChem CID 131089595) has the molecular formula C4H6N4O2S2 and a molecular weight of 206.25 g/mol. Its IUPAC name is N-methyl-5-(nitromethylsulfanyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-methyl-5-(nitromethylsulfanyl)-1,3,4-thiadiazol-2-amine
PubChem CID131089595
Molecular FormulaC4H6N4O2S2
Molecular Weight206.25 g/mol
Exact Mass205.99
IUPAC NameN-methyl-5-(nitromethylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(SC[N+](=O)[O-])s1
InChIInChI=1S/C4H6N4O2S2/c1-5-3-6-7-4(12-3)11-2-8(9)10/h2H2,1H3,(H,5,6)
InChIKeySCGWPHYCBKKVNM-UHFFFAOYSA-N
XLogP0.91
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-ethylsulfanyl-N-methyl-1,3,4-thiadiazol-2-amine
CID 6453071
5-butylsulfanyl-N-methyl-1,3,4-thiadiazol-2-amine
CID 14601483
N-carbamoyl-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 110186338
[2-hydroxy-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium chloride
CID 110190376
N-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 9308412
5-[(3,4-dichlorophenyl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 27789001
2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylethanol
CID 71901728
5-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 119042316
N,N'-bis[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine
CID 72735841
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
CID 2169611
2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 18202822
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 2927694

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-(nitromethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-methyl-5-(nitromethylsulfanyl)-1,3,4-thiadiazol-2-amine (CID 131089595) is N-methyl-5-(nitromethylsulfanyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-methyl-5-(nitromethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-methyl-5-(nitromethylsulfanyl)-1,3,4-thiadiazol-2-amine is CNc1nnc(SC[N+](=O)[O-])s1.
What is the InChIKey of N-methyl-5-(nitromethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is SCGWPHYCBKKVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4O2S2/c1-5-3-6-7-4(12-3)11-2-8(9)10/h2H2,1H3,(H,5,6).
What are the key properties of N-methyl-5-(nitromethylsulfanyl)-1,3,4-thiadiazol-2-amine?
N-methyl-5-(nitromethylsulfanyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 206.25 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-(nitromethylsulfanyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 131089595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).