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

C22H31N3O4S — CID 11867370

IUPAC[(3S,3aR,6R,6aS)-3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate
SMILESCc1cc(C)cc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)NC2CCCCC2)c1
InChIInChI=1S/C22H31N3O4S/c1-13-8-14(2)10-16(9-13)23-21(30)25-17-11-27-20-18(12-28-19(17)20)29-22(26)24-15-6-4-3-5-7-15/h8-10,15,17-20H,3-7,11-12H2,1-2H3,(H,24,26)(H2,23,25,30)/t17-,18+,19+,20+/m0/s1
InChIKeyGTBCJLWEVBQIEU-MTQWCTHYSA-N
MW433.57 g/mol
LogP3.18
Rot. Bonds4

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

[(3S,3aR,6R,6aS)-3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate (PubChem CID 11867370) has the molecular formula C22H31N3O4S and a molecular weight of 433.57 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate
PubChem CID11867370
Molecular FormulaC22H31N3O4S
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC Name[(3S,3aR,6R,6aS)-3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate
SMILESCc1cc(C)cc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)NC2CCCCC2)c1
InChIInChI=1S/C22H31N3O4S/c1-13-8-14(2)10-16(9-13)23-21(30)25-17-11-27-20-18(12-28-19(17)20)29-22(26)24-15-6-4-3-5-7-15/h8-10,15,17-20H,3-7,11-12H2,1-2H3,(H,24,26)(H2,23,25,30)/t17-,18+,19+,20+/m0/s1
InChIKeyGTBCJLWEVBQIEU-MTQWCTHYSA-N
XLogP3.18
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 53.18
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-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate 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-chlorophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11883982
[(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-(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
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

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate (CID 11867370) is [(3S,3aR,6R,6aS)-3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate.
What is the SMILES notation for [(3S,3aR,6R,6aS)-3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate is Cc1cc(C)cc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)NC2CCCCC2)c1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate?
The InChIKey is GTBCJLWEVBQIEU-MTQWCTHYSA-N. The full InChI is InChI=1S/C22H31N3O4S/c1-13-8-14(2)10-16(9-13)23-21(30)25-17-11-27-20-18(12-28-19(17)20)29-22(26)24-15-6-4-3-5-7-15/h8-10,15,17-20H,3-7,11-12H2,1-2H3,(H,24,26)(H2,23,25,30)/t17-,18+,19+,20+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate?
[(3S,3aR,6R,6aS)-3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate has a molecular weight of 433.57 g/mol, XLogP of 3.18, 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-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate is sourced from PubChem (CID 11867370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).