1-[4-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine

C12H18F3N7O2S2 — CID 154233227

IUPAC1-[4-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESCNC(=C[N+](=O)[O-])NCCSCc1csc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C12H18F3N7O2S2/c1-17-9(4-22(23)24)18-2-3-25-5-8-6-26-11(20-8)21-10(16)19-7-12(13,14)15/h4,6,17-18H,2-3,5,7H2,1H3,(H3,16,19,20,21)
InChIKeyCPONSZJMPSCWGJ-UHFFFAOYSA-N
MW413.45 g/mol
LogP1.55
Rot. Bonds10

About 1-[4-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine

1-[4-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 154233227) has the molecular formula C12H18F3N7O2S2 and a molecular weight of 413.45 g/mol. Its IUPAC name is 1-[4-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[4-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID154233227
Molecular FormulaC12H18F3N7O2S2
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Name1-[4-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESCNC(=C[N+](=O)[O-])NCCSCc1csc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C12H18F3N7O2S2/c1-17-9(4-22(23)24)18-2-3-25-5-8-6-26-11(20-8)21-10(16)19-7-12(13,14)15/h4,6,17-18H,2-3,5,7H2,1H3,(H3,16,19,20,21)
InChIKeyCPONSZJMPSCWGJ-UHFFFAOYSA-N
XLogP1.55
TPSA130.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[4-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 154233227) is 1-[4-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[4-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[4-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine is CNC(=C[N+](=O)[O-])NCCSCc1csc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of 1-[4-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is CPONSZJMPSCWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N7O2S2/c1-17-9(4-22(23)24)18-2-3-25-5-8-6-26-11(20-8)21-10(16)19-7-12(13,14)15/h4,6,17-18H,2-3,5,7H2,1H3,(H3,16,19,20,21).
What are the key properties of 1-[4-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[4-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 413.45 g/mol, XLogP of 1.55, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 154233227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).