1-[4-[4-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]butyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine

C13H19F3N6O2S2 — CID 18603978

IUPAC1-[4-[4-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]butyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine
SMILES[H]/N=C(\N)N(CC(F)(F)F)c1nc(CCCCN/C(=C/[N+](=O)[O-])SC)cs1
InChIInChI=1S/C13H19F3N6O2S2/c1-25-10(6-22(23)24)19-5-3-2-4-9-7-26-12(20-9)21(11(17)18)8-13(14,15)16/h6-7,19H,2-5,8H2,1H3,(H3,17,18)/b10-6-
InChIKeyYLEFGZZYVKESAP-POHAHGRESA-N
MW412.46 g/mol
LogP2.76
Rot. Bonds10

About 1-[4-[4-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]butyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine

1-[4-[4-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]butyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine (PubChem CID 18603978) has the molecular formula C13H19F3N6O2S2 and a molecular weight of 412.46 g/mol. Its IUPAC name is 1-[4-[4-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]butyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[4-[4-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]butyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine
PubChem CID18603978
Molecular FormulaC13H19F3N6O2S2
Molecular Weight412.46 g/mol
Exact Mass412.10
IUPAC Name1-[4-[4-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]butyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine
SMILES[H]/N=C(\N)N(CC(F)(F)F)c1nc(CCCCN/C(=C/[N+](=O)[O-])SC)cs1
InChIInChI=1S/C13H19F3N6O2S2/c1-25-10(6-22(23)24)19-5-3-2-4-9-7-26-12(20-9)21(11(17)18)8-13(14,15)16/h6-7,19H,2-5,8H2,1H3,(H3,17,18)/b10-6-
InChIKeyYLEFGZZYVKESAP-POHAHGRESA-N
XLogP2.76
TPSA121.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[4-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]butyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[4-[4-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]butyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine (CID 18603978) is 1-[4-[4-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]butyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[4-[4-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]butyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[4-[4-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]butyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine is [H]/N=C(\N)N(CC(F)(F)F)c1nc(CCCCN/C(=C/[N+](=O)[O-])SC)cs1.
What is the InChIKey of 1-[4-[4-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]butyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is YLEFGZZYVKESAP-POHAHGRESA-N. The full InChI is InChI=1S/C13H19F3N6O2S2/c1-25-10(6-22(23)24)19-5-3-2-4-9-7-26-12(20-9)21(11(17)18)8-13(14,15)16/h6-7,19H,2-5,8H2,1H3,(H3,17,18)/b10-6-.
What are the key properties of 1-[4-[4-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]butyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine?
1-[4-[4-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]butyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 412.46 g/mol, XLogP of 2.76, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]butyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 18603978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).