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

C8H11N3S2 — CID 103703361

IUPAC3-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-thiadiazol-5-amine
SMILESC#CCSCCNc1nc(C)ns1
InChIInChI=1S/C8H11N3S2/c1-3-5-12-6-4-9-8-10-7(2)11-13-8/h1H,4-6H2,2H3,(H,9,10,11)
InChIKeyFJLUHNNMLQCXSL-UHFFFAOYSA-N
MW213.33 g/mol
LogP1.62
Rot. Bonds5

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

3-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 103703361) has the molecular formula C8H11N3S2 and a molecular weight of 213.33 g/mol. Its IUPAC name is 3-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-thiadiazol-5-amine
PubChem CID103703361
Molecular FormulaC8H11N3S2
Molecular Weight213.33 g/mol
Exact Mass213.04
IUPAC Name3-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-thiadiazol-5-amine
SMILESC#CCSCCNc1nc(C)ns1
InChIInChI=1S/C8H11N3S2/c1-3-5-12-6-4-9-8-10-7(2)11-13-8/h1H,4-6H2,2H3,(H,9,10,11)
InChIKeyFJLUHNNMLQCXSL-UHFFFAOYSA-N
XLogP1.62
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine
CID 103894459
3-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine
CID 103894467
N-(2-prop-2-ynylsulfanylethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 106430517
3-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine
CID 106430765
N-(2-methylsulfanylethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304965
N-(2-methylsulfanylpropyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305133
N-(1-ethylsulfanylpropan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305173
1-Cyano-3-[3-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]propyl]-2-methylguanidine
CID 20537936
3-[2-(2-Cyano-3-methylguanidino)ethylthiomethyl]-5-guanidino-1,2,4-thiadiazole
CID 20537938
1-Cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-ethylguanidine
CID 20537946
2-(2-Aminoethyl)-1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine
CID 20537952
3-[2-(3-Methylthioureido)ethylthiomethyl]-5-guanidino-1,2,4-thiadiazole
CID 54428626

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-thiadiazol-5-amine (CID 103703361) is 3-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-thiadiazol-5-amine is C#CCSCCNc1nc(C)ns1.
What is the InChIKey of 3-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is FJLUHNNMLQCXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S2/c1-3-5-12-6-4-9-8-10-7(2)11-13-8/h1H,4-6H2,2H3,(H,9,10,11).
What are the key properties of 3-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-thiadiazol-5-amine?
3-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 213.33 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 103703361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).