1-(2-bicyclo[2.2.1]heptanyl)-3-[(4-ethoxyphenyl)methylideneamino]thiourea

C17H23N3OS — CID 2803409

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-[(4-ethoxyphenyl)methylideneamino]thiourea
SMILESCCOc1ccc(C=NNC(=S)NC2CC3CCC2C3)cc1
InChIInChI=1S/C17H23N3OS/c1-2-21-15-7-4-12(5-8-15)11-18-20-17(22)19-16-10-13-3-6-14(16)9-13/h4-5,7-8,11,13-14,16H,2-3,6,9-10H2,1H3,(H2,19,20,22)
InChIKeyXJVSEWUKIWIUCY-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.07
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]heptanyl)-3-[(4-ethoxyphenyl)methylideneamino]thiourea

1-(2-bicyclo[2.2.1]heptanyl)-3-[(4-ethoxyphenyl)methylideneamino]thiourea (PubChem CID 2803409) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-[(4-ethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-[(4-ethoxyphenyl)methylideneamino]thiourea
PubChem CID2803409
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-[(4-ethoxyphenyl)methylideneamino]thiourea
SMILESCCOc1ccc(C=NNC(=S)NC2CC3CCC2C3)cc1
InChIInChI=1S/C17H23N3OS/c1-2-21-15-7-4-12(5-8-15)11-18-20-17(22)19-16-10-13-3-6-14(16)9-13/h4-5,7-8,11,13-14,16H,2-3,6,9-10H2,1H3,(H2,19,20,22)
InChIKeyXJVSEWUKIWIUCY-UHFFFAOYSA-N
XLogP3.07
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 2803750
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea
CID 135933849
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135936341
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 135908372
1-(2-bicyclo[2.2.1]heptanyl)-3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135781374
1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135748795
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 136766667
1-(2-bicyclo[2.2.1]heptanyl)-3-(naphthalen-1-ylmethylideneamino)thiourea
CID 4538200
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(3-ethoxyphenyl)thiourea
CID 100593582
3-(2-bicyclo[2.2.1]heptanyl)-1-[(4-ethoxyphenyl)methyl]-1-methylthiourea
CID 42913243
1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 3924940
1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea
CID 4593913

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-[(4-ethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-[(4-ethoxyphenyl)methylideneamino]thiourea (CID 2803409) is 1-(2-bicyclo[2.2.1]heptanyl)-3-[(4-ethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-[(4-ethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-[(4-ethoxyphenyl)methylideneamino]thiourea is CCOc1ccc(C=NNC(=S)NC2CC3CCC2C3)cc1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-[(4-ethoxyphenyl)methylideneamino]thiourea?
The InChIKey is XJVSEWUKIWIUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-2-21-15-7-4-12(5-8-15)11-18-20-17(22)19-16-10-13-3-6-14(16)9-13/h4-5,7-8,11,13-14,16H,2-3,6,9-10H2,1H3,(H2,19,20,22).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-[(4-ethoxyphenyl)methylideneamino]thiourea?
1-(2-bicyclo[2.2.1]heptanyl)-3-[(4-ethoxyphenyl)methylideneamino]thiourea has a molecular weight of 317.46 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-[(4-ethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 2803409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).