[3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate

C22H19F3N4O4S — CID 73130972

IUPAC[3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESN#Cc1cccc(NC(=S)NC2COC3C(OC(=O)Nc4cccc(C(F)(F)F)c4)COC23)c1
InChIInChI=1S/C22H19F3N4O4S/c23-22(24,25)13-4-2-6-15(8-13)28-21(30)33-17-11-32-18-16(10-31-19(17)18)29-20(34)27-14-5-1-3-12(7-14)9-26/h1-8,16-19H,10-11H2,(H,28,30)(H2,27,29,34)
InChIKeySRZGCNJQIGPQNA-UHFFFAOYSA-N
MW492.48 g/mol
LogP3.65
Rot. Bonds4

About [3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate

[3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 73130972) has the molecular formula C22H19F3N4O4S and a molecular weight of 492.48 g/mol. Its IUPAC name is [3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID73130972
Molecular FormulaC22H19F3N4O4S
Molecular Weight492.48 g/mol
Exact Mass492.11
IUPAC Name[3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESN#Cc1cccc(NC(=S)NC2COC3C(OC(=O)Nc4cccc(C(F)(F)F)c4)COC23)c1
InChIInChI=1S/C22H19F3N4O4S/c23-22(24,25)13-4-2-6-15(8-13)28-21(30)33-17-11-32-18-16(10-31-19(17)18)29-20(34)27-14-5-1-3-12(7-14)9-26/h1-8,16-19H,10-11H2,(H,28,30)(H2,27,29,34)
InChIKeySRZGCNJQIGPQNA-UHFFFAOYSA-N
XLogP3.65
TPSA104.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (CID 73130972) is [3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate is N#Cc1cccc(NC(=S)NC2COC3C(OC(=O)Nc4cccc(C(F)(F)F)c4)COC23)c1.
What is the InChIKey of [3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is SRZGCNJQIGPQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O4S/c23-22(24,25)13-4-2-6-15(8-13)28-21(30)33-17-11-32-18-16(10-31-19(17)18)29-20(34)27-14-5-1-3-12(7-14)9-26/h1-8,16-19H,10-11H2,(H,28,30)(H2,27,29,34).
What are the key properties of [3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
[3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 492.48 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 73130972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).