4-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-N-methylcyclohexane-1,4-diamine

C13H24N4S — CID 79111015

IUPAC4-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-N-methylcyclohexane-1,4-diamine
SMILESCNC1CCC(Nc2nc(C(C)(C)C)ns2)CC1
InChIInChI=1S/C13H24N4S/c1-13(2,3)11-16-12(18-17-11)15-10-7-5-9(14-4)6-8-10/h9-10,14H,5-8H2,1-4H3,(H,15,16,17)
InChIKeyKHMDSUAWAYDNEX-UHFFFAOYSA-N
MW268.43 g/mol
LogP2.78
Rot. Bonds3

About 4-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-N-methylcyclohexane-1,4-diamine

4-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-N-methylcyclohexane-1,4-diamine (PubChem CID 79111015) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is 4-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-N-methylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-N-methylcyclohexane-1,4-diamine
PubChem CID79111015
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC Name4-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-N-methylcyclohexane-1,4-diamine
SMILESCNC1CCC(Nc2nc(C(C)(C)C)ns2)CC1
InChIInChI=1S/C13H24N4S/c1-13(2,3)11-16-12(18-17-11)15-10-7-5-9(14-4)6-8-10/h9-10,14H,5-8H2,1-4H3,(H,15,16,17)
InChIKeyKHMDSUAWAYDNEX-UHFFFAOYSA-N
XLogP2.78
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-N-methylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-N-methylcyclohexane-1,4-diamine (CID 79111015) is 4-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-N-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-N-methylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-N-methylcyclohexane-1,4-diamine is CNC1CCC(Nc2nc(C(C)(C)C)ns2)CC1.
What is the InChIKey of 4-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-N-methylcyclohexane-1,4-diamine?
The InChIKey is KHMDSUAWAYDNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-13(2,3)11-16-12(18-17-11)15-10-7-5-9(14-4)6-8-10/h9-10,14H,5-8H2,1-4H3,(H,15,16,17).
What are the key properties of 4-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-N-methylcyclohexane-1,4-diamine?
4-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-N-methylcyclohexane-1,4-diamine has a molecular weight of 268.43 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 79111015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).