ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate

C17H22N2O2S — CID 100593596

IUPACethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)N[C@@H]2C[C@@H]3CC[C@@H]2C3)c1
InChIInChI=1S/C17H22N2O2S/c1-2-21-16(20)13-4-3-5-14(10-13)18-17(22)19-15-9-11-6-7-12(15)8-11/h3-5,10-12,15H,2,6-9H2,1H3,(H2,18,19,22)/t11-,12-,15-/m1/s1
InChIKeyCOUQADFBBDPWTB-LALPHHSUSA-N
MW318.44 g/mol
LogP3.34
Rot. Bonds4

About ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate

ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate (PubChem CID 100593596) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate
PubChem CID100593596
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Nameethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)N[C@@H]2C[C@@H]3CC[C@@H]2C3)c1
InChIInChI=1S/C17H22N2O2S/c1-2-21-16(20)13-4-3-5-14(10-13)18-17(22)19-15-9-11-6-7-12(15)8-11/h3-5,10-12,15H,2,6-9H2,1H3,(H2,18,19,22)/t11-,12-,15-/m1/s1
InChIKeyCOUQADFBBDPWTB-LALPHHSUSA-N
XLogP3.34
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate with MolForge

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Related Compounds

1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(3-ethoxyphenyl)thiourea
CID 100593582
ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-2-methylbenzoate
CID 100593634
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea
CID 11919190
ethyl 3-(2,3-dihydro-1H-inden-2-ylcarbamothioylamino)benzoate
CID 3869114
methyl 4-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate
CID 859067
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[3-(diethylsulfamoyl)phenyl]thiourea
CID 7939340
ethyl 3-(cyclobutylcarbamoylamino)benzoate
CID 3737149
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,5-dimethylphenyl)thiourea
CID 125044942
ethyl 3-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 19687779
ethyl 3-acetamidobenzoate
CID 700589
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 7776616
4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-N-methylbenzamide
CID 11917380

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate (CID 100593596) is ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate is CCOC(=O)c1cccc(NC(=S)N[C@@H]2C[C@@H]3CC[C@@H]2C3)c1.
What is the InChIKey of ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate?
The InChIKey is COUQADFBBDPWTB-LALPHHSUSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-2-21-16(20)13-4-3-5-14(10-13)18-17(22)19-15-9-11-6-7-12(15)8-11/h3-5,10-12,15H,2,6-9H2,1H3,(H2,18,19,22)/t11-,12-,15-/m1/s1.
What are the key properties of ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate?
ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate has a molecular weight of 318.44 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate is sourced from PubChem (CID 100593596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).