1-[4-(4-aminobutyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine

C10H16F3N5S — CID 21298710

IUPAC1-[4-(4-aminobutyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESNCCCCc1csc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C10H16F3N5S/c11-10(12,13)6-16-8(15)18-9-17-7(5-19-9)3-1-2-4-14/h5H,1-4,6,14H2,(H3,15,16,17,18)
InChIKeyMDNHLFUZGIMIIC-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.71
Rot. Bonds6

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

1-[4-(4-aminobutyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 21298710) has the molecular formula C10H16F3N5S and a molecular weight of 295.33 g/mol. Its IUPAC name is 1-[4-(4-aminobutyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[4-(4-aminobutyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID21298710
Molecular FormulaC10H16F3N5S
Molecular Weight295.33 g/mol
Exact Mass295.11
IUPAC Name1-[4-(4-aminobutyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESNCCCCc1csc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C10H16F3N5S/c11-10(12,13)6-16-8(15)18-9-17-7(5-19-9)3-1-2-4-14/h5H,1-4,6,14H2,(H3,15,16,17,18)
InChIKeyMDNHLFUZGIMIIC-UHFFFAOYSA-N
XLogP1.71
TPSA89.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.71
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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Related Compounds

N-cyano-5-(2-guanidinothiazol-4-yl)pentanoamidine
CID 12805998
4-(3-Aminopropyl)-1,3-Thiazol-2-Amine Dihydrochloride
CID 47000672
2-Guanidino-4-(4-(2-cyano-3-methylguanidino)butyl)thiazole
CID 23330869
4-Heptyl-1,3-thiazol-2-amine
CID 24973504
4-Octyl-1,3-thiazol-2-amine
CID 10856807
4-Hexyl-1,3-thiazol-2-amine
CID 13934262
2-[2-(2,2,2-Trifluoroethyl)guanidino]-4-[(2-aminoethyl)thiomethyl]thiazole
CID 14182086
1-[4-[4-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]butyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine
CID 18603978
1-[2-(Cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea
CID 19704174
1-[4-[4-[(4-Amino-1-oxo-1,2,5-thiadiazol-3-yl)amino]butyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 20186927
1-[4-[5-[(4-Amino-1-oxo-1,2,5-thiadiazol-3-yl)amino]pentyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 20186928
N-methyl-5-[2-(2-[2,2,2-trifluoroethyl]guanidino)thiazol-4-yl]valeramide
CID 20202817

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminobutyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[4-(4-aminobutyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 21298710) is 1-[4-(4-aminobutyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[4-(4-aminobutyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[4-(4-aminobutyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine is NCCCCc1csc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of 1-[4-(4-aminobutyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is MDNHLFUZGIMIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N5S/c11-10(12,13)6-16-8(15)18-9-17-7(5-19-9)3-1-2-4-14/h5H,1-4,6,14H2,(H3,15,16,17,18).
What are the key properties of 1-[4-(4-aminobutyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[4-(4-aminobutyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 295.33 g/mol, XLogP of 1.71, 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)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 21298710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).