[(3S,3aR,6R,6aS)-3-[[4-(dimethylamino)phenyl]carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate

C18H26N4O4S — CID 11867480

IUPAC[(3S,3aR,6R,6aS)-3-[[4-(dimethylamino)phenyl]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)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C18H26N4O4S/c1-4-19-18(23)26-14-10-25-15-13(9-24-16(14)15)21-17(27)20-11-5-7-12(8-6-11)22(2)3/h5-8,13-16H,4,9-10H2,1-3H3,(H,19,23)(H2,20,21,27)/t13-,14+,15+,16+/m0/s1
InChIKeyKFAPGFFOGKBYHT-ZJIFWQFVSA-N
MW394.50 g/mol
LogP1.32
Rot. Bonds5

About [(3S,3aR,6R,6aS)-3-[[4-(dimethylamino)phenyl]carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate

[(3S,3aR,6R,6aS)-3-[[4-(dimethylamino)phenyl]carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate (PubChem CID 11867480) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-[[4-(dimethylamino)phenyl]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-[[4-(dimethylamino)phenyl]carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
PubChem CID11867480
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC Name[(3S,3aR,6R,6aS)-3-[[4-(dimethylamino)phenyl]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)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C18H26N4O4S/c1-4-19-18(23)26-14-10-25-15-13(9-24-16(14)15)21-17(27)20-11-5-7-12(8-6-11)22(2)3/h5-8,13-16H,4,9-10H2,1-3H3,(H,19,23)(H2,20,21,27)/t13-,14+,15+,16+/m0/s1
InChIKeyKFAPGFFOGKBYHT-ZJIFWQFVSA-N
XLogP1.32
TPSA84.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-[[4-(dimethylamino)phenyl]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-[[4-(dimethylamino)phenyl]carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate (CID 11867480) is [(3S,3aR,6R,6aS)-3-[[4-(dimethylamino)phenyl]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-[[4-(dimethylamino)phenyl]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-[[4-(dimethylamino)phenyl]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)Nc1ccc(N(C)C)cc1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-[[4-(dimethylamino)phenyl]carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate?
The InChIKey is KFAPGFFOGKBYHT-ZJIFWQFVSA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-4-19-18(23)26-14-10-25-15-13(9-24-16(14)15)21-17(27)20-11-5-7-12(8-6-11)22(2)3/h5-8,13-16H,4,9-10H2,1-3H3,(H,19,23)(H2,20,21,27)/t13-,14+,15+,16+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-[[4-(dimethylamino)phenyl]carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate?
[(3S,3aR,6R,6aS)-3-[[4-(dimethylamino)phenyl]carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate has a molecular weight of 394.50 g/mol, XLogP of 1.32, 5 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-[[4-(dimethylamino)phenyl]carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate is sourced from PubChem (CID 11867480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).