N'-butan-2-yl-N-ethenyl-N'-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine

C13H24N4S — CID 174192834

IUPACN'-butan-2-yl-N-ethenyl-N'-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine
SMILESC=CNCCN(Cc1cnc(NC)s1)C(C)CC
InChIInChI=1S/C13H24N4S/c1-5-11(3)17(8-7-15-6-2)10-12-9-16-13(14-4)18-12/h6,9,11,15H,2,5,7-8,10H2,1,3-4H3,(H,14,16)
InChIKeyATYOJHQNAIAMMA-UHFFFAOYSA-N
MW268.43 g/mol
LogP2.52
Rot. Bonds9

About N'-butan-2-yl-N-ethenyl-N'-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine

N'-butan-2-yl-N-ethenyl-N'-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine (PubChem CID 174192834) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is N'-butan-2-yl-N-ethenyl-N'-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-butan-2-yl-N-ethenyl-N'-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine
PubChem CID174192834
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC NameN'-butan-2-yl-N-ethenyl-N'-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine
SMILESC=CNCCN(Cc1cnc(NC)s1)C(C)CC
InChIInChI=1S/C13H24N4S/c1-5-11(3)17(8-7-15-6-2)10-12-9-16-13(14-4)18-12/h6,9,11,15H,2,5,7-8,10H2,1,3-4H3,(H,14,16)
InChIKeyATYOJHQNAIAMMA-UHFFFAOYSA-N
XLogP2.52
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 52.52
H-Bond Donors ≤ 52
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'-butan-2-yl-N-ethenyl-N'-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-butan-2-yl-N-ethenyl-N'-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine (CID 174192834) is N'-butan-2-yl-N-ethenyl-N'-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-butan-2-yl-N-ethenyl-N'-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-butan-2-yl-N-ethenyl-N'-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine is C=CNCCN(Cc1cnc(NC)s1)C(C)CC.
What is the InChIKey of N'-butan-2-yl-N-ethenyl-N'-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine?
The InChIKey is ATYOJHQNAIAMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-5-11(3)17(8-7-15-6-2)10-12-9-16-13(14-4)18-12/h6,9,11,15H,2,5,7-8,10H2,1,3-4H3,(H,14,16).
What are the key properties of N'-butan-2-yl-N-ethenyl-N'-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine?
N'-butan-2-yl-N-ethenyl-N'-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine has a molecular weight of 268.43 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butan-2-yl-N-ethenyl-N'-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 174192834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).