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

C15H19N3OS — CID 135933849

IUPAC1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccc(/C=N\NC(=S)N[C@@H]2C[C@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C15H19N3OS/c19-13-5-2-10(3-6-13)9-16-18-15(20)17-14-8-11-1-4-12(14)7-11/h2-3,5-6,9,11-12,14,19H,1,4,7-8H2,(H2,17,18,20)/b16-9-/t11-,12+,14+/m0/s1
InChIKeyRRAVVVWWUCHATP-AUMJXQDDSA-N
MW289.40 g/mol
LogP2.38
Rot. Bonds3

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

1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 135933849) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea
PubChem CID135933849
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccc(/C=N\NC(=S)N[C@@H]2C[C@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C15H19N3OS/c19-13-5-2-10(3-6-13)9-16-18-15(20)17-14-8-11-1-4-12(14)7-11/h2-3,5-6,9,11-12,14,19H,1,4,7-8H2,(H2,17,18,20)/b16-9-/t11-,12+,14+/m0/s1
InChIKeyRRAVVVWWUCHATP-AUMJXQDDSA-N
XLogP2.38
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-[(2S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 2803750
1-(2-bicyclo[2.2.1]heptanyl)-3-[(4-ethoxyphenyl)methylideneamino]thiourea
CID 2803409
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 135908372
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135936341
1-(2-bicyclo[2.2.1]heptanyl)-3-(naphthalen-1-ylmethylideneamino)thiourea
CID 4538200
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 136766683
1-(2-bicyclo[2.2.1]heptanyl)-3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 2803405
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-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135781374
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 98083131
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(4-methylphenyl)methylideneamino]thiourea
CID 9122245

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea (CID 135933849) is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea is Oc1ccc(/C=N\NC(=S)N[C@@H]2C[C@H]3CC[C@@H]2C3)cc1.
What is the InChIKey of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is RRAVVVWWUCHATP-AUMJXQDDSA-N. The full InChI is InChI=1S/C15H19N3OS/c19-13-5-2-10(3-6-13)9-16-18-15(20)17-14-8-11-1-4-12(14)7-11/h2-3,5-6,9,11-12,14,19H,1,4,7-8H2,(H2,17,18,20)/b16-9-/t11-,12+,14+/m0/s1.
What are the key properties of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea?
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 289.40 g/mol, XLogP of 2.38, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135933849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).