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

C16H21N3O2S — CID 135748795

IUPAC1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1cccc(/C=N/NC(=S)N[C@H]2C[C@@H]3CC[C@H]2C3)c1O
InChIInChI=1S/C16H21N3O2S/c1-21-14-4-2-3-12(15(14)20)9-17-19-16(22)18-13-8-10-5-6-11(13)7-10/h2-4,9-11,13,20H,5-8H2,1H3,(H2,18,19,22)/b17-9+/t10-,11+,13+/m1/s1
InChIKeyZHGCJBOHOQMSQH-YUUJSWDPSA-N
MW319.43 g/mol
LogP2.39
Rot. Bonds4

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

1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea (PubChem CID 135748795) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
PubChem CID135748795
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1cccc(/C=N/NC(=S)N[C@H]2C[C@@H]3CC[C@H]2C3)c1O
InChIInChI=1S/C16H21N3O2S/c1-21-14-4-2-3-12(15(14)20)9-17-19-16(22)18-13-8-10-5-6-11(13)7-10/h2-4,9-11,13,20H,5-8H2,1H3,(H2,18,19,22)/b17-9+/t10-,11+,13+/m1/s1
InChIKeyZHGCJBOHOQMSQH-YUUJSWDPSA-N
XLogP2.39
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-(2-bicyclo[2.2.1]heptanyl)-3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135781374
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 136766667
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-(naphthalen-1-ylmethylideneamino)thiourea
CID 4538200
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135936341
1-[(2S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 2803750
1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(1R,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
CID 136897146
1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
CID 136766661
1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
CID 136702249
1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 135816139
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea
CID 135933849
1-(2-bicyclo[2.2.1]heptanyl)-3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 2803405

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea (CID 135748795) is 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea is COc1cccc(/C=N/NC(=S)N[C@H]2C[C@@H]3CC[C@H]2C3)c1O.
What is the InChIKey of 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is ZHGCJBOHOQMSQH-YUUJSWDPSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-21-14-4-2-3-12(15(14)20)9-17-19-16(22)18-13-8-10-5-6-11(13)7-10/h2-4,9-11,13,20H,5-8H2,1H3,(H2,18,19,22)/b17-9+/t10-,11+,13+/m1/s1.
What are the key properties of 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 319.43 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135748795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).