N-[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]-N',N'-diethylpropane-1,3-diamine

C15H31N3S — CID 107153856

IUPACN-[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNC1=NCC(CC(C)(C)C)S1
InChIInChI=1S/C15H31N3S/c1-6-18(7-2)10-8-9-16-14-17-12-13(19-14)11-15(3,4)5/h13H,6-12H2,1-5H3,(H,16,17)
InChIKeyXHMZUNCOJFQZDJ-UHFFFAOYSA-N
MW285.50 g/mol
LogP3.22
Rot. Bonds7

About N-[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]-N',N'-diethylpropane-1,3-diamine

N-[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 107153856) has the molecular formula C15H31N3S and a molecular weight of 285.50 g/mol. Its IUPAC name is N-[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]-N',N'-diethylpropane-1,3-diamine
PubChem CID107153856
Molecular FormulaC15H31N3S
Molecular Weight285.50 g/mol
Exact Mass285.22
IUPAC NameN-[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNC1=NCC(CC(C)(C)C)S1
InChIInChI=1S/C15H31N3S/c1-6-18(7-2)10-8-9-16-14-17-12-13(19-14)11-15(3,4)5/h13H,6-12H2,1-5H3,(H,16,17)
InChIKeyXHMZUNCOJFQZDJ-UHFFFAOYSA-N
XLogP3.22
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.50
LogP ≤ 53.22
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-[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]-N',N'-diethylpropane-1,3-diamine (CID 107153856) is N-[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNC1=NCC(CC(C)(C)C)S1.
What is the InChIKey of N-[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is XHMZUNCOJFQZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3S/c1-6-18(7-2)10-8-9-16-14-17-12-13(19-14)11-15(3,4)5/h13H,6-12H2,1-5H3,(H,16,17).
What are the key properties of N-[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]-N',N'-diethylpropane-1,3-diamine?
N-[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 285.50 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 107153856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).