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

C9H14F3N5S2 — CID 14182086

IUPAC1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESNCCSCc1csc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C9H14F3N5S2/c10-9(11,12)5-15-7(14)17-8-16-6(4-19-8)3-18-2-1-13/h4H,1-3,5,13H2,(H3,14,15,16,17)
InChIKeyNWKIODFPRAEIBS-UHFFFAOYSA-N
MW313.37 g/mol
LogP1.62
Rot. Bonds6

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

1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 14182086) has the molecular formula C9H14F3N5S2 and a molecular weight of 313.37 g/mol. Its IUPAC name is 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID14182086
Molecular FormulaC9H14F3N5S2
Molecular Weight313.37 g/mol
Exact Mass313.06
IUPAC Name1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESNCCSCc1csc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C9H14F3N5S2/c10-9(11,12)5-15-7(14)17-8-16-6(4-19-8)3-18-2-1-13/h4H,1-3,5,13H2,(H3,14,15,16,17)
InChIKeyNWKIODFPRAEIBS-UHFFFAOYSA-N
XLogP1.62
TPSA89.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,3,3,3-pentafluoropropyl)guanidine
CID 21298717
1-[4-(5-aminopentyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21298861
1-[4-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 57080273
2-methyl-1-methylsulfonyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
CID 21298797
1-[4-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 154233227
1-[6-(2-aminoethylsulfanylmethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21298830
3-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]butanamide
CID 57214200
1-[4-[2-[(4-methoxy-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 173403065
1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2,3-dimethylguanidine
CID 13102900
1-methyl-2-methylsulfonyl-1-[2-[[2-[[N'-(2,2,3,3,3-pentafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
CID 154043547
1-[2-[[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine
CID 21298867
1-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21298751

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 14182086) is 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine is NCCSCc1csc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is NWKIODFPRAEIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N5S2/c10-9(11,12)5-15-7(14)17-8-16-6(4-19-8)3-18-2-1-13/h4H,1-3,5,13H2,(H3,14,15,16,17).
What are the key properties of 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 313.37 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 14182086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).