1-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-3-methylcyclohexan-1-ol

C12H21N3OS — CID 65274004

IUPAC1-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-3-methylcyclohexan-1-ol
SMILESCCc1nsc(NCC2(O)CCCC(C)C2)n1
InChIInChI=1S/C12H21N3OS/c1-3-10-14-11(17-15-10)13-8-12(16)6-4-5-9(2)7-12/h9,16H,3-8H2,1-2H3,(H,13,14,15)
InChIKeyXZNQSDANVDXFPB-UHFFFAOYSA-N
MW255.39 g/mol
LogP2.45
Rot. Bonds4

About 1-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-3-methylcyclohexan-1-ol

1-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-3-methylcyclohexan-1-ol (PubChem CID 65274004) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 1-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-3-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-3-methylcyclohexan-1-ol
PubChem CID65274004
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name1-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-3-methylcyclohexan-1-ol
SMILESCCc1nsc(NCC2(O)CCCC(C)C2)n1
InChIInChI=1S/C12H21N3OS/c1-3-10-14-11(17-15-10)13-8-12(16)6-4-5-9(2)7-12/h9,16H,3-8H2,1-2H3,(H,13,14,15)
InChIKeyXZNQSDANVDXFPB-UHFFFAOYSA-N
XLogP2.45
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-3-methylcyclohexan-1-ol?
The IUPAC name of 1-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-3-methylcyclohexan-1-ol (CID 65274004) is 1-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-3-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-3-methylcyclohexan-1-ol?
The canonical SMILES for 1-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-3-methylcyclohexan-1-ol is CCc1nsc(NCC2(O)CCCC(C)C2)n1.
What is the InChIKey of 1-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-3-methylcyclohexan-1-ol?
The InChIKey is XZNQSDANVDXFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-3-10-14-11(17-15-10)13-8-12(16)6-4-5-9(2)7-12/h9,16H,3-8H2,1-2H3,(H,13,14,15).
What are the key properties of 1-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-3-methylcyclohexan-1-ol?
1-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-3-methylcyclohexan-1-ol has a molecular weight of 255.39 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-3-methylcyclohexan-1-ol is sourced from PubChem (CID 65274004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).