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

C17H20N4O4S — CID 11867404

IUPAC[(3S,3aR,6R,6aS)-3-[(3-cyanophenyl)carbamothioylamino]-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)Nc1cccc(C#N)c1
InChIInChI=1S/C17H20N4O4S/c1-2-19-17(22)25-13-9-24-14-12(8-23-15(13)14)21-16(26)20-11-5-3-4-10(6-11)7-18/h3-6,12-15H,2,8-9H2,1H3,(H,19,22)(H2,20,21,26)/t12-,13+,14+,15+/m0/s1
InChIKeyIJDXDDHQPBOGOI-GBJTYRQASA-N
MW376.44 g/mol
LogP1.13
Rot. Bonds4

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

[(3S,3aR,6R,6aS)-3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate (PubChem CID 11867404) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
PubChem CID11867404
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name[(3S,3aR,6R,6aS)-3-[(3-cyanophenyl)carbamothioylamino]-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)Nc1cccc(C#N)c1
InChIInChI=1S/C17H20N4O4S/c1-2-19-17(22)25-13-9-24-14-12(8-23-15(13)14)21-16(26)20-11-5-3-4-10(6-11)7-18/h3-6,12-15H,2,8-9H2,1H3,(H,19,22)(H2,20,21,26)/t12-,13+,14+,15+/m0/s1
InChIKeyIJDXDDHQPBOGOI-GBJTYRQASA-N
XLogP1.13
TPSA104.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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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
1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11883302
[(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-[(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
methyl 2-[[(3S,3aR,6R,6aS)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate
CID 26763399
[(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
methyl 2-[[(3S,3aR,6R,6aS)-3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate
CID 11867354
[(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-ethylcarbamate
CID 11867402

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate (CID 11867404) is [(3S,3aR,6R,6aS)-3-[(3-cyanophenyl)carbamothioylamino]-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-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-[(3-cyanophenyl)carbamothioylamino]-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)Nc1cccc(C#N)c1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate?
The InChIKey is IJDXDDHQPBOGOI-GBJTYRQASA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-2-19-17(22)25-13-9-24-14-12(8-23-15(13)14)21-16(26)20-11-5-3-4-10(6-11)7-18/h3-6,12-15H,2,8-9H2,1H3,(H,19,22)(H2,20,21,26)/t12-,13+,14+,15+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate?
[(3S,3aR,6R,6aS)-3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate has a molecular weight of 376.44 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate is sourced from PubChem (CID 11867404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).