2-(2,2,2-trifluoroethyl)-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]butyl]-1,3-thiazol-2-yl]guanidine

C13H19F6N7S — CID 21298769

IUPAC2-(2,2,2-trifluoroethyl)-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]butyl]-1,3-thiazol-2-yl]guanidine
SMILESN/C(=N\CC(F)(F)F)NCCCCc1csc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C13H19F6N7S/c14-12(15,16)6-23-9(20)22-4-2-1-3-8-5-27-11(25-8)26-10(21)24-7-13(17,18)19/h5H,1-4,6-7H2,(H3,20,22,23)(H3,21,24,25,26)
InChIKeyQXMQICIEKBPLNK-UHFFFAOYSA-N
MW419.40 g/mol
LogP2.22
Rot. Bonds8

About 2-(2,2,2-trifluoroethyl)-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]butyl]-1,3-thiazol-2-yl]guanidine

2-(2,2,2-trifluoroethyl)-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]butyl]-1,3-thiazol-2-yl]guanidine (PubChem CID 21298769) has the molecular formula C13H19F6N7S and a molecular weight of 419.40 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethyl)-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]butyl]-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethyl)-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]butyl]-1,3-thiazol-2-yl]guanidine
PubChem CID21298769
Molecular FormulaC13H19F6N7S
Molecular Weight419.40 g/mol
Exact Mass419.13
IUPAC Name2-(2,2,2-trifluoroethyl)-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]butyl]-1,3-thiazol-2-yl]guanidine
SMILESN/C(=N\CC(F)(F)F)NCCCCc1csc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C13H19F6N7S/c14-12(15,16)6-23-9(20)22-4-2-1-3-8-5-27-11(25-8)26-10(21)24-7-13(17,18)19/h5H,1-4,6-7H2,(H3,20,22,23)(H3,21,24,25,26)
InChIKeyQXMQICIEKBPLNK-UHFFFAOYSA-N
XLogP2.22
TPSA113.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 52.22
H-Bond Donors ≤ 54
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

2-Guanidino-4-(4-(2-cyano-3-methylguanidino)butyl)thiazole
CID 23330869
1-[4-[4-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]butyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine
CID 18603978
1-[4-[5-[(4-Amino-1,2,5-thiadiazol-3-yl)amino]pentyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 20186891
1-[4-[4-[(4-Amino-1,2,5-thiadiazol-3-yl)amino]butyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 20186907
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
N-methyl-4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butanamide
CID 20202825
2-[2-(2,2,2-Trifluoroethyl)-guanidino]-4-(4-[3-(2,2,2-trifluoroethyl)thioureido]butyl)thiazole
CID 20240509
1-[3-[2-(Diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine
CID 20530332
1-[3-[2-(Diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)thiourea
CID 20530381
1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]butyl]-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]thiourea
CID 21298696

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethyl)-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]butyl]-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-(2,2,2-trifluoroethyl)-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]butyl]-1,3-thiazol-2-yl]guanidine (CID 21298769) is 2-(2,2,2-trifluoroethyl)-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]butyl]-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-(2,2,2-trifluoroethyl)-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]butyl]-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-(2,2,2-trifluoroethyl)-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]butyl]-1,3-thiazol-2-yl]guanidine is N/C(=N\CC(F)(F)F)NCCCCc1csc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of 2-(2,2,2-trifluoroethyl)-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]butyl]-1,3-thiazol-2-yl]guanidine?
The InChIKey is QXMQICIEKBPLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F6N7S/c14-12(15,16)6-23-9(20)22-4-2-1-3-8-5-27-11(25-8)26-10(21)24-7-13(17,18)19/h5H,1-4,6-7H2,(H3,20,22,23)(H3,21,24,25,26).
What are the key properties of 2-(2,2,2-trifluoroethyl)-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]butyl]-1,3-thiazol-2-yl]guanidine?
2-(2,2,2-trifluoroethyl)-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]butyl]-1,3-thiazol-2-yl]guanidine has a molecular weight of 419.40 g/mol, XLogP of 2.22, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethyl)-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]butyl]-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 21298769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).