ethyl (1R,2R,3S)-2-[(3-methoxyphenyl)carbamothioylamino]-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate

C20H28N2O3S — CID 87318100

IUPACethyl (1R,2R,3S)-2-[(3-methoxyphenyl)carbamothioylamino]-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate
SMILESCCOC(=O)[C@H]1CC2C[C@@H]([C@H]1NC(=S)Nc1cccc(OC)c1)C2(C)C
InChIInChI=1S/C20H28N2O3S/c1-5-25-18(23)15-9-12-10-16(20(12,2)3)17(15)22-19(26)21-13-7-6-8-14(11-13)24-4/h6-8,11-12,15-17H,5,9-10H2,1-4H3,(H2,21,22,26)/t12?,15-,16-,17-/m0/s1
InChIKeyWQYGOCGZCANGSV-CPWCDSSXSA-N
MW376.52 g/mol
LogP3.60
Rot. Bonds5

About ethyl (1R,2R,3S)-2-[(3-methoxyphenyl)carbamothioylamino]-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate

ethyl (1R,2R,3S)-2-[(3-methoxyphenyl)carbamothioylamino]-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate (PubChem CID 87318100) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is ethyl (1R,2R,3S)-2-[(3-methoxyphenyl)carbamothioylamino]-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3S)-2-[(3-methoxyphenyl)carbamothioylamino]-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate
PubChem CID87318100
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Nameethyl (1R,2R,3S)-2-[(3-methoxyphenyl)carbamothioylamino]-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate
SMILESCCOC(=O)[C@H]1CC2C[C@@H]([C@H]1NC(=S)Nc1cccc(OC)c1)C2(C)C
InChIInChI=1S/C20H28N2O3S/c1-5-25-18(23)15-9-12-10-16(20(12,2)3)17(15)22-19(26)21-13-7-6-8-14(11-13)24-4/h6-8,11-12,15-17H,5,9-10H2,1-4H3,(H2,21,22,26)/t12?,15-,16-,17-/m0/s1
InChIKeyWQYGOCGZCANGSV-CPWCDSSXSA-N
XLogP3.60
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R,2S,3R,5S)-2-[(3-methoxyphenyl)carbamothioylamino]-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate
CID 24955209
1-(2-adamantyl)-3-(3-methoxyphenyl)thiourea
CID 3495008
ethyl N-[(3-methoxyphenyl)carbamothioylamino]carbamate
CID 2823947
ethyl 2-[(3-methoxyphenyl)carbamothioylamino]acetate
CID 2211509
ethyl 3-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 19687779
ethyl 4-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 976671
1-(3-chlorophenyl)-3-[(1R,2R,3R,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiourea
CID 132608373
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea
CID 11919190
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea
CID 7942231
1-(3-ethoxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 100763102
1-[(3-ethoxyphenyl)methyl]-3-(3-methoxyphenyl)thiourea
CID 100632641
ethyl 3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate
CID 100722902

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3S)-2-[(3-methoxyphenyl)carbamothioylamino]-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate?
The IUPAC name of ethyl (1R,2R,3S)-2-[(3-methoxyphenyl)carbamothioylamino]-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate (CID 87318100) is ethyl (1R,2R,3S)-2-[(3-methoxyphenyl)carbamothioylamino]-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3S)-2-[(3-methoxyphenyl)carbamothioylamino]-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate?
The canonical SMILES for ethyl (1R,2R,3S)-2-[(3-methoxyphenyl)carbamothioylamino]-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate is CCOC(=O)[C@H]1CC2C[C@@H]([C@H]1NC(=S)Nc1cccc(OC)c1)C2(C)C.
What is the InChIKey of ethyl (1R,2R,3S)-2-[(3-methoxyphenyl)carbamothioylamino]-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate?
The InChIKey is WQYGOCGZCANGSV-CPWCDSSXSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-5-25-18(23)15-9-12-10-16(20(12,2)3)17(15)22-19(26)21-13-7-6-8-14(11-13)24-4/h6-8,11-12,15-17H,5,9-10H2,1-4H3,(H2,21,22,26)/t12?,15-,16-,17-/m0/s1.
What are the key properties of ethyl (1R,2R,3S)-2-[(3-methoxyphenyl)carbamothioylamino]-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate?
ethyl (1R,2R,3S)-2-[(3-methoxyphenyl)carbamothioylamino]-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate has a molecular weight of 376.52 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3S)-2-[(3-methoxyphenyl)carbamothioylamino]-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate is sourced from PubChem (CID 87318100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).