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

C25H22N4O4S — CID 11867388

IUPAC[(3S,3aR,6R,6aS)-3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
SMILESN#Cc1cccc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2cccc3ccccc23)c1
InChIInChI=1S/C25H22N4O4S/c26-12-15-5-3-8-17(11-15)27-24(34)28-20-13-31-23-21(14-32-22(20)23)33-25(30)29-19-10-4-7-16-6-1-2-9-18(16)19/h1-11,20-23H,13-14H2,(H,29,30)(H2,27,28,34)/t20-,21+,22+,23+/m0/s1
InChIKeyQLJSNXYHTHTESR-WBADGQHESA-N
MW474.54 g/mol
LogP3.78
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-naphthalen-1-ylcarbamate

[(3S,3aR,6R,6aS)-3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate (PubChem CID 11867388) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 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-naphthalen-1-ylcarbamate.

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-naphthalen-1-ylcarbamate
PubChem CID11867388
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC Name[(3S,3aR,6R,6aS)-3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
SMILESN#Cc1cccc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2cccc3ccccc23)c1
InChIInChI=1S/C25H22N4O4S/c26-12-15-5-3-8-17(11-15)27-24(34)28-20-13-31-23-21(14-32-22(20)23)33-25(30)29-19-10-4-7-16-6-1-2-9-18(16)19/h1-11,20-23H,13-14H2,(H,29,30)(H2,27,28,34)/t20-,21+,22+,23+/m0/s1
InChIKeyQLJSNXYHTHTESR-WBADGQHESA-N
XLogP3.78
TPSA104.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(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-(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-[[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-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
[(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 11867386
[(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
[(3S,3aR,6R,6aS)-3-[[4-(dimethylamino)phenyl]carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 11867477
2-[[(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide
CID 11883280
[(3S,3aR,6R,6aS)-3-(cyclohexylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 11884602
1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-naphthalen-1-ylthiourea
CID 40467601

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-naphthalen-1-ylcarbamate?
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-naphthalen-1-ylcarbamate (CID 11867388) is [(3S,3aR,6R,6aS)-3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate.
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-naphthalen-1-ylcarbamate?
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-naphthalen-1-ylcarbamate is N#Cc1cccc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2cccc3ccccc23)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-naphthalen-1-ylcarbamate?
The InChIKey is QLJSNXYHTHTESR-WBADGQHESA-N. The full InChI is InChI=1S/C25H22N4O4S/c26-12-15-5-3-8-17(11-15)27-24(34)28-20-13-31-23-21(14-32-22(20)23)33-25(30)29-19-10-4-7-16-6-1-2-9-18(16)19/h1-11,20-23H,13-14H2,(H,29,30)(H2,27,28,34)/t20-,21+,22+,23+/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-naphthalen-1-ylcarbamate?
[(3S,3aR,6R,6aS)-3-[(3-cyanophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate has a molecular weight of 474.54 g/mol, XLogP of 3.78, 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-naphthalen-1-ylcarbamate is sourced from PubChem (CID 11867388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).