1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea

C15H20N2OS — CID 7942231

IUPAC1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)c1
InChIInChI=1S/C15H20N2OS/c1-18-13-4-2-3-12(9-13)16-15(19)17-14-8-10-5-6-11(14)7-10/h2-4,9-11,14H,5-8H2,1H3,(H2,16,17,19)/t10-,11-,14+/m0/s1
InChIKeyJAFCEAOLPUWURX-COPLHBTASA-N
MW276.40 g/mol
LogP3.17
Rot. Bonds3

About 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea

1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea (PubChem CID 7942231) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea
PubChem CID7942231
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)c1
InChIInChI=1S/C15H20N2OS/c1-18-13-4-2-3-12(9-13)16-15(19)17-14-8-10-5-6-11(14)7-10/h2-4,9-11,14H,5-8H2,1H3,(H2,16,17,19)/t10-,11-,14+/m0/s1
InChIKeyJAFCEAOLPUWURX-COPLHBTASA-N
XLogP3.17
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea
CID 11919190
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(3-ethoxyphenyl)thiourea
CID 100593582
1-(2-bicyclo[2.2.1]heptanyl)-3-(3-prop-2-enoxyphenyl)thiourea
CID 47511963
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 7776616
1-(2-adamantyl)-3-(3-methoxyphenyl)thiourea
CID 3495008
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea
CID 11882248
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)thiourea
CID 11930350
1-(2-bicyclo[2.2.1]heptanyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 13471447
ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate
CID 100593596
1-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 11919127
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[3-(diethylsulfamoyl)phenyl]thiourea
CID 7939340
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-pyridin-4-ylthiourea
CID 125044957

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea (CID 7942231) is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)c1.
What is the InChIKey of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea?
The InChIKey is JAFCEAOLPUWURX-COPLHBTASA-N. The full InChI is InChI=1S/C15H20N2OS/c1-18-13-4-2-3-12(9-13)16-15(19)17-14-8-10-5-6-11(14)7-10/h2-4,9-11,14H,5-8H2,1H3,(H2,16,17,19)/t10-,11-,14+/m0/s1.
What are the key properties of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea?
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea has a molecular weight of 276.40 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 7942231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).