methyl 1-(methylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate

C11H17N3O2S2 — CID 79635854

IUPACmethyl 1-(methylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate
SMILESCNC1(C(=O)OC)CCCC(Sc2nncs2)C1
InChIInChI=1S/C11H17N3O2S2/c1-12-11(9(15)16-2)5-3-4-8(6-11)18-10-14-13-7-17-10/h7-8,12H,3-6H2,1-2H3
InChIKeySCVJJPLRRBRFMV-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.70
Rot. Bonds4

About methyl 1-(methylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate

methyl 1-(methylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate (PubChem CID 79635854) has the molecular formula C11H17N3O2S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is methyl 1-(methylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(methylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate
PubChem CID79635854
Molecular FormulaC11H17N3O2S2
Molecular Weight287.41 g/mol
Exact Mass287.08
IUPAC Namemethyl 1-(methylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate
SMILESCNC1(C(=O)OC)CCCC(Sc2nncs2)C1
InChIInChI=1S/C11H17N3O2S2/c1-12-11(9(15)16-2)5-3-4-8(6-11)18-10-14-13-7-17-10/h7-8,12H,3-6H2,1-2H3
InChIKeySCVJJPLRRBRFMV-UHFFFAOYSA-N
XLogP1.70
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-amino-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate
CID 79635853
methyl 1-(methylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylate
CID 79634028
ethyl 1-(propan-2-ylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate
CID 79635465
1-(propan-2-ylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclopentane-1-carboxamide
CID 79654622
methyl 1-(methylamino)-3-pyrimidin-4-ylsulfanylcyclohexane-1-carboxylate
CID 79633907
methyl 3-(2-methoxyphenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate
CID 79635299
methyl 1-(methylamino)-3-pyrimidin-2-ylsulfanylcyclopentane-1-carboxylate
CID 79654095
1-(methylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxamide
CID 115383582
methyl 1-(methylamino)-3-pyridin-2-ylsulfanylcyclopentane-1-carboxylate
CID 79654086
1-(methylamino)-3-(1,3-oxazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid
CID 106925068
methyl 1-(cyclopropylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylate
CID 79654258
methyl 1-(methylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclopentane-1-carboxylate
CID 79646454

Frequently Asked Questions

What is the IUPAC name of methyl 1-(methylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(methylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate (CID 79635854) is methyl 1-(methylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(methylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(methylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate is CNC1(C(=O)OC)CCCC(Sc2nncs2)C1.
What is the InChIKey of methyl 1-(methylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate?
The InChIKey is SCVJJPLRRBRFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S2/c1-12-11(9(15)16-2)5-3-4-8(6-11)18-10-14-13-7-17-10/h7-8,12H,3-6H2,1-2H3.
What are the key properties of methyl 1-(methylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate?
methyl 1-(methylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate has a molecular weight of 287.41 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(methylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 79635854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).