methyl 4-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate

C16H20N2O2S — CID 859067

IUPACmethyl 4-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)N[C@@H]2C[C@@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C16H20N2O2S/c1-20-15(19)11-4-6-13(7-5-11)17-16(21)18-14-9-10-2-3-12(14)8-10/h4-7,10,12,14H,2-3,8-9H2,1H3,(H2,17,18,21)/t10-,12+,14-/m1/s1
InChIKeyRDSKNGRXGFLMMM-SCDSUCTJSA-N
MW304.42 g/mol
LogP2.95
Rot. Bonds3

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

methyl 4-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate (PubChem CID 859067) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is methyl 4-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate
PubChem CID859067
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Namemethyl 4-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)N[C@@H]2C[C@@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C16H20N2O2S/c1-20-15(19)11-4-6-13(7-5-11)17-16(21)18-14-9-10-2-3-12(14)8-10/h4-7,10,12,14H,2-3,8-9H2,1H3,(H2,17,18,21)/t10-,12+,14-/m1/s1
InChIKeyRDSKNGRXGFLMMM-SCDSUCTJSA-N
XLogP2.95
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-N-methylbenzamide
CID 11917380
methyl 3-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-4-methylbenzoate
CID 100593319
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea
CID 11882248
1-(2-bicyclo[2.2.1]heptanyl)-3-(4-propan-2-ylphenyl)thiourea
CID 2809355
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 7776616
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(methylsulfonylmethyl)phenyl]thiourea
CID 98786916
1-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 11919127
ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate
CID 100593596
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-pyridin-4-ylthiourea
CID 125044957
methyl 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]benzoate
CID 43404005
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 125044895
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea
CID 11919190

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate (CID 859067) is methyl 4-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate is COC(=O)c1ccc(NC(=S)N[C@@H]2C[C@@H]3CC[C@H]2C3)cc1.
What is the InChIKey of methyl 4-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate?
The InChIKey is RDSKNGRXGFLMMM-SCDSUCTJSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-20-15(19)11-4-6-13(7-5-11)17-16(21)18-14-9-10-2-3-12(14)8-10/h4-7,10,12,14H,2-3,8-9H2,1H3,(H2,17,18,21)/t10-,12+,14-/m1/s1.
What are the key properties of methyl 4-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate?
methyl 4-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate has a molecular weight of 304.42 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate is sourced from PubChem (CID 859067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).