1-(ethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid

C12H19N3O2S3 — CID 115383458

IUPAC1-(ethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid
SMILESCCNC1(C(=O)O)CCCC(Sc2nnc(SC)s2)C1
InChIInChI=1S/C12H19N3O2S3/c1-3-13-12(9(16)17)6-4-5-8(7-12)19-11-15-14-10(18-2)20-11/h8,13H,3-7H2,1-2H3,(H,16,17)
InChIKeyXKHMSDOSNNHFOR-UHFFFAOYSA-N
MW333.50 g/mol
LogP2.73
Rot. Bonds6

About 1-(ethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid

1-(ethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid (PubChem CID 115383458) has the molecular formula C12H19N3O2S3 and a molecular weight of 333.50 g/mol. Its IUPAC name is 1-(ethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(ethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid
PubChem CID115383458
Molecular FormulaC12H19N3O2S3
Molecular Weight333.50 g/mol
Exact Mass333.06
IUPAC Name1-(ethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid
SMILESCCNC1(C(=O)O)CCCC(Sc2nnc(SC)s2)C1
InChIInChI=1S/C12H19N3O2S3/c1-3-13-12(9(16)17)6-4-5-8(7-12)19-11-15-14-10(18-2)20-11/h8,13H,3-7H2,1-2H3,(H,16,17)
InChIKeyXKHMSDOSNNHFOR-UHFFFAOYSA-N
XLogP2.73
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(ethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-(methylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxamide
CID 115383582
1-(cyclopropylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid
CID 115383599
[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(propylamino)cyclohexyl]methanol
CID 115384268
1-(cyclopropylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid
CID 79635859
1-(ethylamino)-3-ethylsulfanylcyclohexane-1-carboxylic acid
CID 79638049
1-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxamide
CID 113298762
1-(ethylamino)-3-(1-methylpyrazol-4-yl)sulfanylcyclohexane-1-carboxylic acid
CID 79634039
1-(ethylamino)-3-pyrazin-2-ylsulfanylcyclohexane-1-carboxylic acid
CID 79634682
1-(ethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentane-1-carbonitrile
CID 115383406
[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(propylamino)cyclopentyl]methanol
CID 115384282
1-(ethylamino)-3-(2-methyloxolan-3-yl)sulfanylcyclohexane-1-carboxylic acid
CID 107755289
3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79634311

Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(ethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid (CID 115383458) is 1-(ethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(ethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(ethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid is CCNC1(C(=O)O)CCCC(Sc2nnc(SC)s2)C1.
What is the InChIKey of 1-(ethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid?
The InChIKey is XKHMSDOSNNHFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S3/c1-3-13-12(9(16)17)6-4-5-8(7-12)19-11-15-14-10(18-2)20-11/h8,13H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 1-(ethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid?
1-(ethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid has a molecular weight of 333.50 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115383458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).