N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine

C16H30N4S — CID 65270947

IUPACN-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine
SMILESCN(CCCNc1nc(C(C)(C)C)ns1)C1CCCCC1
InChIInChI=1S/C16H30N4S/c1-16(2,3)14-18-15(21-19-14)17-11-8-12-20(4)13-9-6-5-7-10-13/h13H,5-12H2,1-4H3,(H,17,18,19)
InChIKeyUMVNUKPCXWFUPS-UHFFFAOYSA-N
MW310.51 g/mol
LogP3.90
Rot. Bonds6

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

N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine (PubChem CID 65270947) has the molecular formula C16H30N4S and a molecular weight of 310.51 g/mol. Its IUPAC name is N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine
PubChem CID65270947
Molecular FormulaC16H30N4S
Molecular Weight310.51 g/mol
Exact Mass310.22
IUPAC NameN-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine
SMILESCN(CCCNc1nc(C(C)(C)C)ns1)C1CCCCC1
InChIInChI=1S/C16H30N4S/c1-16(2,3)14-18-15(21-19-14)17-11-8-12-20(4)13-9-6-5-7-10-13/h13H,5-12H2,1-4H3,(H,17,18,19)
InChIKeyUMVNUKPCXWFUPS-UHFFFAOYSA-N
XLogP3.90
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine?
The IUPAC name of N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine (CID 65270947) is N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine?
The canonical SMILES for N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine is CN(CCCNc1nc(C(C)(C)C)ns1)C1CCCCC1.
What is the InChIKey of N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine?
The InChIKey is UMVNUKPCXWFUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4S/c1-16(2,3)14-18-15(21-19-14)17-11-8-12-20(4)13-9-6-5-7-10-13/h13H,5-12H2,1-4H3,(H,17,18,19).
What are the key properties of N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine?
N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine has a molecular weight of 310.51 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N'-cyclohexyl-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 65270947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).