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

C18H24N2O2S — CID 100593634

IUPACethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=S)N[C@@H]2C[C@@H]3CC[C@@H]2C3)c1C
InChIInChI=1S/C18H24N2O2S/c1-3-22-17(21)14-5-4-6-15(11(14)2)19-18(23)20-16-10-12-7-8-13(16)9-12/h4-6,12-13,16H,3,7-10H2,1-2H3,(H2,19,20,23)/t12-,13-,16-/m1/s1
InChIKeyAOCVOPJSKIVNRH-XJKCOSOUSA-N
MW332.47 g/mol
LogP3.65
Rot. Bonds4

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

ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-2-methylbenzoate (PubChem CID 100593634) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-2-methylbenzoate
PubChem CID100593634
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Nameethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=S)N[C@@H]2C[C@@H]3CC[C@@H]2C3)c1C
InChIInChI=1S/C18H24N2O2S/c1-3-22-17(21)14-5-4-6-15(11(14)2)19-18(23)20-16-10-12-7-8-13(16)9-12/h4-6,12-13,16H,3,7-10H2,1-2H3,(H2,19,20,23)/t12-,13-,16-/m1/s1
InChIKeyAOCVOPJSKIVNRH-XJKCOSOUSA-N
XLogP3.65
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.65
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]-2-methylbenzoate 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

ethyl 3-(cyclooctylcarbamothioylamino)-2-methylbenzoate
CID 100663642
ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate
CID 100593596
ethyl 2-(2-bicyclo[2.2.1]heptanylamino)benzoate
CID 63423536
1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-ethoxyphenyl)thiourea
CID 11859384
ethyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-2-methylbenzoate
CID 100770230
ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
CID 6952567
methyl 3-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-4-methylbenzoate
CID 100593319
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 11934685
methyl 4-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate
CID 859067
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,5-dimethylphenyl)thiourea
CID 125044954
N-(2-bicyclo[2.2.1]heptanyl)-3-hydroxy-2-methylbenzamide
CID 82829980
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 11920813

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-2-methylbenzoate?
The IUPAC name of ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-2-methylbenzoate (CID 100593634) is ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-2-methylbenzoate.
What is the SMILES notation for ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-2-methylbenzoate?
The canonical SMILES for ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-2-methylbenzoate is CCOC(=O)c1cccc(NC(=S)N[C@@H]2C[C@@H]3CC[C@@H]2C3)c1C.
What is the InChIKey of ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-2-methylbenzoate?
The InChIKey is AOCVOPJSKIVNRH-XJKCOSOUSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-3-22-17(21)14-5-4-6-15(11(14)2)19-18(23)20-16-10-12-7-8-13(16)9-12/h4-6,12-13,16H,3,7-10H2,1-2H3,(H2,19,20,23)/t12-,13-,16-/m1/s1.
What are the key properties of ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-2-methylbenzoate?
ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-2-methylbenzoate has a molecular weight of 332.47 g/mol, XLogP of 3.65, 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]-2-methylbenzoate is sourced from PubChem (CID 100593634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).