1-[4-(4-aminobutyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine;dihydrochloride

C11H20Cl2F3N5S — CID 21298863

IUPAC1-[4-(4-aminobutyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine;dihydrochloride
SMILESCc1sc(N/C(N)=N/CC(F)(F)F)nc1CCCCN.Cl.Cl
InChIInChI=1S/C11H18F3N5S.2ClH/c1-7-8(4-2-3-5-15)18-10(20-7)19-9(16)17-6-11(12,13)14;;/h2-6,15H2,1H3,(H3,16,17,18,19);2*1H
InChIKeyLXLYYWDSIZQHMX-UHFFFAOYSA-N
MW382.28 g/mol
LogP2.87
Rot. Bonds6

About 1-[4-(4-aminobutyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine;dihydrochloride

1-[4-(4-aminobutyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine;dihydrochloride (PubChem CID 21298863) has the molecular formula C11H20Cl2F3N5S and a molecular weight of 382.28 g/mol. Its IUPAC name is 1-[4-(4-aminobutyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine;dihydrochloride.

Molecular Properties

Compound Name1-[4-(4-aminobutyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine;dihydrochloride
PubChem CID21298863
Molecular FormulaC11H20Cl2F3N5S
Molecular Weight382.28 g/mol
Exact Mass381.08
IUPAC Name1-[4-(4-aminobutyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine;dihydrochloride
SMILESCc1sc(N/C(N)=N/CC(F)(F)F)nc1CCCCN.Cl.Cl
InChIInChI=1S/C11H18F3N5S.2ClH/c1-7-8(4-2-3-5-15)18-10(20-7)19-9(16)17-6-11(12,13)14;;/h2-6,15H2,1H3,(H3,16,17,18,19);2*1H
InChIKeyLXLYYWDSIZQHMX-UHFFFAOYSA-N
XLogP2.87
TPSA89.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminobutyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine;dihydrochloride?
The IUPAC name of 1-[4-(4-aminobutyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine;dihydrochloride (CID 21298863) is 1-[4-(4-aminobutyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine;dihydrochloride.
What is the SMILES notation for 1-[4-(4-aminobutyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine;dihydrochloride?
The canonical SMILES for 1-[4-(4-aminobutyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine;dihydrochloride is Cc1sc(N/C(N)=N/CC(F)(F)F)nc1CCCCN.Cl.Cl.
What is the InChIKey of 1-[4-(4-aminobutyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine;dihydrochloride?
The InChIKey is LXLYYWDSIZQHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N5S.2ClH/c1-7-8(4-2-3-5-15)18-10(20-7)19-9(16)17-6-11(12,13)14;;/h2-6,15H2,1H3,(H3,16,17,18,19);2*1H.
What are the key properties of 1-[4-(4-aminobutyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine;dihydrochloride?
1-[4-(4-aminobutyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine;dihydrochloride has a molecular weight of 382.28 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminobutyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine;dihydrochloride is sourced from PubChem (CID 21298863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).