methyl 3-[[(3R,3aR,6R,6aS)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate

C15H18N2O5S — CID 162807624

IUPACmethyl 3-[[(3R,3aR,6R,6aS)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)N[C@@H]2CO[C@@H]3[C@@H]2OC[C@H]3O)c1
InChIInChI=1S/C15H18N2O5S/c1-20-14(19)8-3-2-4-9(5-8)16-15(23)17-10-6-21-13-11(18)7-22-12(10)13/h2-5,10-13,18H,6-7H2,1H3,(H2,16,17,23)/t10-,11-,12-,13+/m1/s1
InChIKeyXRZXCQOWHLGDDU-LPWJVIDDSA-N
MW338.39 g/mol
LogP0.29
Rot. Bonds3

About methyl 3-[[(3R,3aR,6R,6aS)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate

methyl 3-[[(3R,3aR,6R,6aS)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate (PubChem CID 162807624) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is methyl 3-[[(3R,3aR,6R,6aS)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(3R,3aR,6R,6aS)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
PubChem CID162807624
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Namemethyl 3-[[(3R,3aR,6R,6aS)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)N[C@@H]2CO[C@@H]3[C@@H]2OC[C@H]3O)c1
InChIInChI=1S/C15H18N2O5S/c1-20-14(19)8-3-2-4-9(5-8)16-15(23)17-10-6-21-13-11(18)7-22-12(10)13/h2-5,10-13,18H,6-7H2,1H3,(H2,16,17,23)/t10-,11-,12-,13+/m1/s1
InChIKeyXRZXCQOWHLGDDU-LPWJVIDDSA-N
XLogP0.29
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[[(3R,3aR,6R,6aS)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate with MolForge

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Related Compounds

methyl 3-[[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
CID 11867414
methyl 3-[[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
CID 11867367
methyl 3-[[6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
CID 74685814
methyl 3-[[6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
CID 73132292
methyl 3-[[(3S,3aR,6S,6aR)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
CID 11879587
1-[(3R,3aR,6R,6aS)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(3-methylsulfanylphenyl)urea
CID 162807850
methyl 3-[[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]-5-hydroxybenzoate
CID 156585419
methyl 3-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)carbamothioylamino]benzoate
CID 133216370
[3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 74685812
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-(2-methylbutan-2-ylcarbamothioylamino)benzoate
CID 100709472
methyl 3-(butylcarbamothioylamino)benzoate
CID 17265371

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3R,3aR,6R,6aS)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate?
The IUPAC name of methyl 3-[[(3R,3aR,6R,6aS)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate (CID 162807624) is methyl 3-[[(3R,3aR,6R,6aS)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 3-[[(3R,3aR,6R,6aS)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 3-[[(3R,3aR,6R,6aS)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)N[C@@H]2CO[C@@H]3[C@@H]2OC[C@H]3O)c1.
What is the InChIKey of methyl 3-[[(3R,3aR,6R,6aS)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate?
The InChIKey is XRZXCQOWHLGDDU-LPWJVIDDSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-20-14(19)8-3-2-4-9(5-8)16-15(23)17-10-6-21-13-11(18)7-22-12(10)13/h2-5,10-13,18H,6-7H2,1H3,(H2,16,17,23)/t10-,11-,12-,13+/m1/s1.
What are the key properties of methyl 3-[[(3R,3aR,6R,6aS)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate?
methyl 3-[[(3R,3aR,6R,6aS)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate has a molecular weight of 338.39 g/mol, XLogP of 0.29, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3R,3aR,6R,6aS)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate is sourced from PubChem (CID 162807624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).