1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea

C20H24N2O2S — CID 98222139

IUPAC1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCc1cc(=O)oc2cc(NC(=S)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)ccc12
InChIInChI=1S/C20H24N2O2S/c1-11-7-19(23)24-18-10-15(5-6-16(11)18)22-20(25)21-12(2)17-9-13-3-4-14(17)8-13/h5-7,10,12-14,17H,3-4,8-9H2,1-2H3,(H2,21,22,25)/t12-,13+,14+,17-/m1/s1
InChIKeyWJCKIJRHIKLOKZ-XJIUQZFPSA-N
MW356.49 g/mol
LogP4.21
Rot. Bonds3

About 1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea

1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea (PubChem CID 98222139) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea.

Molecular Properties

Compound Name1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
PubChem CID98222139
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCc1cc(=O)oc2cc(NC(=S)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)ccc12
InChIInChI=1S/C20H24N2O2S/c1-11-7-19(23)24-18-10-15(5-6-16(11)18)22-20(25)21-12(2)17-9-13-3-4-14(17)8-13/h5-7,10,12-14,17H,3-4,8-9H2,1-2H3,(H2,21,22,25)/t12-,13+,14+,17-/m1/s1
InChIKeyWJCKIJRHIKLOKZ-XJIUQZFPSA-N
XLogP4.21
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 19651469
1-cyclooctyl-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19650553
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,4-dimethylphenyl)thiourea
CID 19651465
methyl 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate
CID 19651497
1-(4-methyl-2-oxochromen-7-yl)-3-pyridin-4-ylthiourea
CID 19655624
N-(4-methyl-2-oxochromen-7-yl)cyclopropanecarboxamide
CID 26878502
1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 98288990
4-[[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]methyl]-6,7-dimethylchromen-2-one
CID 98443265
(1R,2S,5R)-5-methyl-N-(4-methyl-2-oxochromen-7-yl)-2-propan-2-ylcyclohexane-1-carboxamide
CID 87414752
1-(4,6-dimethylpyrimidin-2-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 17297796
1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylthiourea
CID 98393045
1-[4-(1-adamantylsulfamoyl)phenyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19679150

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The IUPAC name of 1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea (CID 98222139) is 1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea.
What is the SMILES notation for 1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The canonical SMILES for 1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea is Cc1cc(=O)oc2cc(NC(=S)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)ccc12.
What is the InChIKey of 1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The InChIKey is WJCKIJRHIKLOKZ-XJIUQZFPSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-11-7-19(23)24-18-10-15(5-6-16(11)18)22-20(25)21-12(2)17-9-13-3-4-14(17)8-13/h5-7,10,12-14,17H,3-4,8-9H2,1-2H3,(H2,21,22,25)/t12-,13+,14+,17-/m1/s1.
What are the key properties of 1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea has a molecular weight of 356.49 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea is sourced from PubChem (CID 98222139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).