1-N-methyl-4-N-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1,4-diamine

C10H18N4S — CID 79110490

IUPAC1-N-methyl-4-N-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1,4-diamine
SMILESCNC1CCC(Nc2nnc(C)s2)CC1
InChIInChI=1S/C10H18N4S/c1-7-13-14-10(15-7)12-9-5-3-8(11-2)4-6-9/h8-9,11H,3-6H2,1-2H3,(H,12,14)
InChIKeyAUOPQLABTFEVRP-UHFFFAOYSA-N
MW226.35 g/mol
LogP1.79
Rot. Bonds3

About 1-N-methyl-4-N-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1,4-diamine

1-N-methyl-4-N-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1,4-diamine (PubChem CID 79110490) has the molecular formula C10H18N4S and a molecular weight of 226.35 g/mol. Its IUPAC name is 1-N-methyl-4-N-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-methyl-4-N-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1,4-diamine
PubChem CID79110490
Molecular FormulaC10H18N4S
Molecular Weight226.35 g/mol
Exact Mass226.13
IUPAC Name1-N-methyl-4-N-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1,4-diamine
SMILESCNC1CCC(Nc2nnc(C)s2)CC1
InChIInChI=1S/C10H18N4S/c1-7-13-14-10(15-7)12-9-5-3-8(11-2)4-6-9/h8-9,11H,3-6H2,1-2H3,(H,12,14)
InChIKeyAUOPQLABTFEVRP-UHFFFAOYSA-N
XLogP1.79
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-4-N-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1,4-diamine?
The IUPAC name of 1-N-methyl-4-N-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1,4-diamine (CID 79110490) is 1-N-methyl-4-N-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-methyl-4-N-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1,4-diamine?
The canonical SMILES for 1-N-methyl-4-N-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1,4-diamine is CNC1CCC(Nc2nnc(C)s2)CC1.
What is the InChIKey of 1-N-methyl-4-N-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1,4-diamine?
The InChIKey is AUOPQLABTFEVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S/c1-7-13-14-10(15-7)12-9-5-3-8(11-2)4-6-9/h8-9,11H,3-6H2,1-2H3,(H,12,14).
What are the key properties of 1-N-methyl-4-N-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1,4-diamine?
1-N-methyl-4-N-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1,4-diamine has a molecular weight of 226.35 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-4-N-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 79110490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).