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

C13H18F3N3O3S2 — CID 174056664

IUPAC[[4-(N'-acetyloxycarbamimidoyl)-5-(trifluoromethyl)thiophen-2-yl]methylamino]-tert-butyl-oxidosulfanium
SMILESCC(=O)ON=C(N)c1cc(CN[S+]([O-])C(C)(C)C)sc1C(F)(F)F
InChIInChI=1S/C13H18F3N3O3S2/c1-7(20)22-19-11(17)9-5-8(23-10(9)13(14,15)16)6-18-24(21)12(2,3)4/h5,18H,6H2,1-4H3,(H2,17,19)
InChIKeyDBOSEROJUGXKBK-UHFFFAOYSA-N
MW385.43 g/mol
LogP2.50
Rot. Bonds5

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

[[4-(N'-acetyloxycarbamimidoyl)-5-(trifluoromethyl)thiophen-2-yl]methylamino]-tert-butyl-oxidosulfanium (PubChem CID 174056664) has the molecular formula C13H18F3N3O3S2 and a molecular weight of 385.43 g/mol. Its IUPAC name is [[4-(N'-acetyloxycarbamimidoyl)-5-(trifluoromethyl)thiophen-2-yl]methylamino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[[4-(N'-acetyloxycarbamimidoyl)-5-(trifluoromethyl)thiophen-2-yl]methylamino]-tert-butyl-oxidosulfanium
PubChem CID174056664
Molecular FormulaC13H18F3N3O3S2
Molecular Weight385.43 g/mol
Exact Mass385.07
IUPAC Name[[4-(N'-acetyloxycarbamimidoyl)-5-(trifluoromethyl)thiophen-2-yl]methylamino]-tert-butyl-oxidosulfanium
SMILESCC(=O)ON=C(N)c1cc(CN[S+]([O-])C(C)(C)C)sc1C(F)(F)F
InChIInChI=1S/C13H18F3N3O3S2/c1-7(20)22-19-11(17)9-5-8(23-10(9)13(14,15)16)6-18-24(21)12(2,3)4/h5,18H,6H2,1-4H3,(H2,17,19)
InChIKeyDBOSEROJUGXKBK-UHFFFAOYSA-N
XLogP2.50
TPSA99.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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_2', '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 [[4-(N'-acetyloxycarbamimidoyl)-5-(trifluoromethyl)thiophen-2-yl]methylamino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[4-(N'-acetyloxycarbamimidoyl)-5-(trifluoromethyl)thiophen-2-yl]methylamino]-tert-butyl-oxidosulfanium (CID 174056664) is [[4-(N'-acetyloxycarbamimidoyl)-5-(trifluoromethyl)thiophen-2-yl]methylamino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[4-(N'-acetyloxycarbamimidoyl)-5-(trifluoromethyl)thiophen-2-yl]methylamino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[4-(N'-acetyloxycarbamimidoyl)-5-(trifluoromethyl)thiophen-2-yl]methylamino]-tert-butyl-oxidosulfanium is CC(=O)ON=C(N)c1cc(CN[S+]([O-])C(C)(C)C)sc1C(F)(F)F.
What is the InChIKey of [[4-(N'-acetyloxycarbamimidoyl)-5-(trifluoromethyl)thiophen-2-yl]methylamino]-tert-butyl-oxidosulfanium?
The InChIKey is DBOSEROJUGXKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O3S2/c1-7(20)22-19-11(17)9-5-8(23-10(9)13(14,15)16)6-18-24(21)12(2,3)4/h5,18H,6H2,1-4H3,(H2,17,19).
What are the key properties of [[4-(N'-acetyloxycarbamimidoyl)-5-(trifluoromethyl)thiophen-2-yl]methylamino]-tert-butyl-oxidosulfanium?
[[4-(N'-acetyloxycarbamimidoyl)-5-(trifluoromethyl)thiophen-2-yl]methylamino]-tert-butyl-oxidosulfanium has a molecular weight of 385.43 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(N'-acetyloxycarbamimidoyl)-5-(trifluoromethyl)thiophen-2-yl]methylamino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 174056664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).