N-(4,5-ditert-butyl-1,3-thiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine

C16H31N3S — CID 23527342

IUPACN-(4,5-ditert-butyl-1,3-thiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(C(C)(C)C)c(C(C)(C)C)s1
InChIInChI=1S/C16H31N3S/c1-15(2,3)12-13(16(4,5)6)20-14(18-12)17-10-9-11-19(7)8/h9-11H2,1-8H3,(H,17,18)
InChIKeyAOQOMAUVKSIPQG-UHFFFAOYSA-N
MW297.51 g/mol
LogP4.10
Rot. Bonds5

About N-(4,5-ditert-butyl-1,3-thiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine

N-(4,5-ditert-butyl-1,3-thiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine (PubChem CID 23527342) has the molecular formula C16H31N3S and a molecular weight of 297.51 g/mol. Its IUPAC name is N-(4,5-ditert-butyl-1,3-thiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(4,5-ditert-butyl-1,3-thiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine
PubChem CID23527342
Molecular FormulaC16H31N3S
Molecular Weight297.51 g/mol
Exact Mass297.22
IUPAC NameN-(4,5-ditert-butyl-1,3-thiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(C(C)(C)C)c(C(C)(C)C)s1
InChIInChI=1S/C16H31N3S/c1-15(2,3)12-13(16(4,5)6)20-14(18-12)17-10-9-11-19(7)8/h9-11H2,1-8H3,(H,17,18)
InChIKeyAOQOMAUVKSIPQG-UHFFFAOYSA-N
XLogP4.10
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4,5-ditert-butyl-1,3-thiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-(4,5-ditert-butyl-1,3-thiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine (CID 23527342) is N-(4,5-ditert-butyl-1,3-thiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-(4,5-ditert-butyl-1,3-thiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-(4,5-ditert-butyl-1,3-thiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nc(C(C)(C)C)c(C(C)(C)C)s1.
What is the InChIKey of N-(4,5-ditert-butyl-1,3-thiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is AOQOMAUVKSIPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3S/c1-15(2,3)12-13(16(4,5)6)20-14(18-12)17-10-9-11-19(7)8/h9-11H2,1-8H3,(H,17,18).
What are the key properties of N-(4,5-ditert-butyl-1,3-thiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine?
N-(4,5-ditert-butyl-1,3-thiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 297.51 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-ditert-butyl-1,3-thiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 23527342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).