tert-butyl-[[4-(N'-hydroxycarbamimidoyl)-5-(trifluoromethyl)thiophen-2-yl]methylamino]-oxidosulfanium

C11H16F3N3O2S2 — CID 174056636

IUPACtert-butyl-[[4-(N'-hydroxycarbamimidoyl)-5-(trifluoromethyl)thiophen-2-yl]methylamino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NCc1cc(C(N)=NO)c(C(F)(F)F)s1
InChIInChI=1S/C11H16F3N3O2S2/c1-10(2,3)21(19)16-5-6-4-7(9(15)17-18)8(20-6)11(12,13)14/h4,16,18H,5H2,1-3H3,(H2,15,17)
InChIKeyJVKLYGVJXNZZTO-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.41
Rot. Bonds4

About tert-butyl-[[4-(N'-hydroxycarbamimidoyl)-5-(trifluoromethyl)thiophen-2-yl]methylamino]-oxidosulfanium

tert-butyl-[[4-(N'-hydroxycarbamimidoyl)-5-(trifluoromethyl)thiophen-2-yl]methylamino]-oxidosulfanium (PubChem CID 174056636) has the molecular formula C11H16F3N3O2S2 and a molecular weight of 343.40 g/mol. Its IUPAC name is tert-butyl-[[4-(N'-hydroxycarbamimidoyl)-5-(trifluoromethyl)thiophen-2-yl]methylamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[4-(N'-hydroxycarbamimidoyl)-5-(trifluoromethyl)thiophen-2-yl]methylamino]-oxidosulfanium
PubChem CID174056636
Molecular FormulaC11H16F3N3O2S2
Molecular Weight343.40 g/mol
Exact Mass343.06
IUPAC Nametert-butyl-[[4-(N'-hydroxycarbamimidoyl)-5-(trifluoromethyl)thiophen-2-yl]methylamino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NCc1cc(C(N)=NO)c(C(F)(F)F)s1
InChIInChI=1S/C11H16F3N3O2S2/c1-10(2,3)21(19)16-5-6-4-7(9(15)17-18)8(20-6)11(12,13)14/h4,16,18H,5H2,1-3H3,(H2,15,17)
InChIKeyJVKLYGVJXNZZTO-UHFFFAOYSA-N
XLogP2.41
TPSA93.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 tert-butyl-[[4-(N'-hydroxycarbamimidoyl)-5-(trifluoromethyl)thiophen-2-yl]methylamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[4-(N'-hydroxycarbamimidoyl)-5-(trifluoromethyl)thiophen-2-yl]methylamino]-oxidosulfanium (CID 174056636) is tert-butyl-[[4-(N'-hydroxycarbamimidoyl)-5-(trifluoromethyl)thiophen-2-yl]methylamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[4-(N'-hydroxycarbamimidoyl)-5-(trifluoromethyl)thiophen-2-yl]methylamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[4-(N'-hydroxycarbamimidoyl)-5-(trifluoromethyl)thiophen-2-yl]methylamino]-oxidosulfanium is CC(C)(C)[S+]([O-])NCc1cc(C(N)=NO)c(C(F)(F)F)s1.
What is the InChIKey of tert-butyl-[[4-(N'-hydroxycarbamimidoyl)-5-(trifluoromethyl)thiophen-2-yl]methylamino]-oxidosulfanium?
The InChIKey is JVKLYGVJXNZZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2S2/c1-10(2,3)21(19)16-5-6-4-7(9(15)17-18)8(20-6)11(12,13)14/h4,16,18H,5H2,1-3H3,(H2,15,17).
What are the key properties of tert-butyl-[[4-(N'-hydroxycarbamimidoyl)-5-(trifluoromethyl)thiophen-2-yl]methylamino]-oxidosulfanium?
tert-butyl-[[4-(N'-hydroxycarbamimidoyl)-5-(trifluoromethyl)thiophen-2-yl]methylamino]-oxidosulfanium has a molecular weight of 343.40 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[4-(N'-hydroxycarbamimidoyl)-5-(trifluoromethyl)thiophen-2-yl]methylamino]-oxidosulfanium is sourced from PubChem (CID 174056636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).