[3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] N-methylcarbamate

C9H8F3N5O4S — CID 21318300

IUPAC[3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] N-methylcarbamate
SMILESCNC(=O)OC1C(=O)N(c2nnc(C(F)(F)F)s2)C(=O)N1C
InChIInChI=1S/C9H8F3N5O4S/c1-13-7(19)21-4-3(18)17(8(20)16(4)2)6-15-14-5(22-6)9(10,11)12/h4H,1-2H3,(H,13,19)
InChIKeyHLDJMVUDPWELQI-UHFFFAOYSA-N
MW339.26 g/mol
LogP0.64
Rot. Bonds2

About [3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] N-methylcarbamate

[3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] N-methylcarbamate (PubChem CID 21318300) has the molecular formula C9H8F3N5O4S and a molecular weight of 339.26 g/mol. Its IUPAC name is [3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] N-methylcarbamate.

Molecular Properties

Compound Name[3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] N-methylcarbamate
PubChem CID21318300
Molecular FormulaC9H8F3N5O4S
Molecular Weight339.26 g/mol
Exact Mass339.02
IUPAC Name[3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] N-methylcarbamate
SMILESCNC(=O)OC1C(=O)N(c2nnc(C(F)(F)F)s2)C(=O)N1C
InChIInChI=1S/C9H8F3N5O4S/c1-13-7(19)21-4-3(18)17(8(20)16(4)2)6-15-14-5(22-6)9(10,11)12/h4H,1-2H3,(H,13,19)
InChIKeyHLDJMVUDPWELQI-UHFFFAOYSA-N
XLogP0.64
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] N-methylcarbamate?
The IUPAC name of [3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] N-methylcarbamate (CID 21318300) is [3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] N-methylcarbamate.
What is the SMILES notation for [3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] N-methylcarbamate?
The canonical SMILES for [3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] N-methylcarbamate is CNC(=O)OC1C(=O)N(c2nnc(C(F)(F)F)s2)C(=O)N1C.
What is the InChIKey of [3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] N-methylcarbamate?
The InChIKey is HLDJMVUDPWELQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N5O4S/c1-13-7(19)21-4-3(18)17(8(20)16(4)2)6-15-14-5(22-6)9(10,11)12/h4H,1-2H3,(H,13,19).
What are the key properties of [3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] N-methylcarbamate?
[3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] N-methylcarbamate has a molecular weight of 339.26 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2,5-dioxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-4-yl] N-methylcarbamate is sourced from PubChem (CID 21318300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).