[(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate

C20H23N3O4S — CID 11867402

IUPAC[(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
SMILESCCNC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=S)Nc1cccc2ccccc12
InChIInChI=1S/C20H23N3O4S/c1-2-21-20(24)27-16-11-26-17-15(10-25-18(16)17)23-19(28)22-14-9-5-7-12-6-3-4-8-13(12)14/h3-9,15-18H,2,10-11H2,1H3,(H,21,24)(H2,22,23,28)/t15-,16+,17+,18+/m0/s1
InChIKeyGLWLQVAGGAOSFH-BSDSXHPESA-N
MW401.49 g/mol
LogP2.41
Rot. Bonds4

About [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate

[(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate (PubChem CID 11867402) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
PubChem CID11867402
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name[(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
SMILESCCNC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=S)Nc1cccc2ccccc12
InChIInChI=1S/C20H23N3O4S/c1-2-21-20(24)27-16-11-26-17-15(10-25-18(16)17)23-19(28)22-14-9-5-7-12-6-3-4-8-13(12)14/h3-9,15-18H,2,10-11H2,1H3,(H,21,24)(H2,22,23,28)/t15-,16+,17+,18+/m0/s1
InChIKeyGLWLQVAGGAOSFH-BSDSXHPESA-N
XLogP2.41
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,3aR,6R,6aS)-3-[(4-propan-2-ylphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11883402
[(3S,3aR,6R,6aS)-3-(cyclohexylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11883983
[(3S,3aR,6R,6aS)-3-[(4-chlorophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 40480271
[(3S,3aR,6R,6aS)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11883335
[(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11883336
[(3S,3aR,6R,6aS)-3-[(4-fluorophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11883353
[(3S,3aR,6R,6aS)-3-(ethylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11883404
[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11883407
[(3S,3aR,6R,6aS)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 11883998
[(3S,3aR,6R,6aS)-3-[(4-propan-2-ylphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 11884131
[(3S,3aR,6R,6aS)-3-[(4-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11867372
[(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate
CID 11867378

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate (CID 11867402) is [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate.
What is the SMILES notation for [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate is CCNC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=S)Nc1cccc2ccccc12.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate?
The InChIKey is GLWLQVAGGAOSFH-BSDSXHPESA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-2-21-20(24)27-16-11-26-17-15(10-25-18(16)17)23-19(28)22-14-9-5-7-12-6-3-4-8-13(12)14/h3-9,15-18H,2,10-11H2,1H3,(H,21,24)(H2,22,23,28)/t15-,16+,17+,18+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate?
[(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate has a molecular weight of 401.49 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 [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate is sourced from PubChem (CID 11867402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).