1-(2-bicyclo[2.2.1]heptanyl)-3-[(2,3-dimethoxyphenyl)methylideneamino]thiourea

C17H23N3O2S — CID 2803421

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-[(2,3-dimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cccc(C=NNC(=S)NC2CC3CCC2C3)c1OC
InChIInChI=1S/C17H23N3O2S/c1-21-15-5-3-4-13(16(15)22-2)10-18-20-17(23)19-14-9-11-6-7-12(14)8-11/h3-5,10-12,14H,6-9H2,1-2H3,(H2,19,20,23)
InChIKeyZWERSZHUAAXQIO-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.69
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]heptanyl)-3-[(2,3-dimethoxyphenyl)methylideneamino]thiourea

1-(2-bicyclo[2.2.1]heptanyl)-3-[(2,3-dimethoxyphenyl)methylideneamino]thiourea (PubChem CID 2803421) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-[(2,3-dimethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-[(2,3-dimethoxyphenyl)methylideneamino]thiourea
PubChem CID2803421
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-[(2,3-dimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cccc(C=NNC(=S)NC2CC3CCC2C3)c1OC
InChIInChI=1S/C17H23N3O2S/c1-21-15-5-3-4-13(16(15)22-2)10-18-20-17(23)19-14-9-11-6-7-12(14)8-11/h3-5,10-12,14H,6-9H2,1-2H3,(H2,19,20,23)
InChIKeyZWERSZHUAAXQIO-UHFFFAOYSA-N
XLogP2.69
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-bicyclo[2.2.1]hept-2-yl-2-[(2,3-dimethoxyphenyl)methylene]-1-hydrazinecarbothioamide
CID 9583315
N1-bicyclo[2.2.1]hept-2-yl-2-(1,3-benzodioxol-5-ylmethylidene)hydrazine-1-carbothioamide
CID 9583316
N1-bicyclo[2.2.1]hept-5-en-2-yl-2-(4-ethoxybenzylidene)hydrazine-1-carbothioamide
CID 9583319
N1-bicyclo[2.2.1]hept-2-yl-2-(4-hydroxy-3-methoxybenzylidene)hydrazine-1-carbothioamide
CID 135520581
N1-bicyclo[2.2.1]hept-2-yl-2-(4-methoxybenzylidene)hydrazine-1-carbothioamide
CID 9583379
N1-bicyclo[2.2.1]hept-5-en-2-yl-2-(3,4,5-trimethoxybenzylidene)hydrazine-1-carbothioamide
CID 5939961
N1-bicyclo[2.2.1]hept-2-yl-2-(4-ethoxybenzylidene)hydrazine-1-carbothioamide
CID 9583313
N1-tricyclo[5.2.1.0~2,6~]dec-4-en-8-yl-2-(4-hydroxy-3-methoxybenzylidene)hydrazine-1-carbothioamide
CID 135520585
5-Cyclohexyl-4-((2,3-dimethoxybenzylidene)amino)-4H-1,2,4-triazole-3-thiol
CID 6859246
1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 9584573
2-[(2-hydroxy-3-methoxyphenyl)methylene]-N-tricyclo[5.2.1.0~2,6~]dec-4-en-8-yl-1-hydrazinecarbothioamide
CID 135520597
1-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135452578

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-[(2,3-dimethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-[(2,3-dimethoxyphenyl)methylideneamino]thiourea (CID 2803421) is 1-(2-bicyclo[2.2.1]heptanyl)-3-[(2,3-dimethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-[(2,3-dimethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-[(2,3-dimethoxyphenyl)methylideneamino]thiourea is COc1cccc(C=NNC(=S)NC2CC3CCC2C3)c1OC.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-[(2,3-dimethoxyphenyl)methylideneamino]thiourea?
The InChIKey is ZWERSZHUAAXQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-21-15-5-3-4-13(16(15)22-2)10-18-20-17(23)19-14-9-11-6-7-12(14)8-11/h3-5,10-12,14H,6-9H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-[(2,3-dimethoxyphenyl)methylideneamino]thiourea?
1-(2-bicyclo[2.2.1]heptanyl)-3-[(2,3-dimethoxyphenyl)methylideneamino]thiourea has a molecular weight of 333.46 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-[(2,3-dimethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 2803421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).