1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]thiourea

C16H15FN4OS — CID 135733425

IUPAC1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]thiourea
SMILESOc1[nH]c2ccc(F)cc2c1/N=N/C(=S)N[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C16H15FN4OS/c17-10-3-4-12-11(7-10)14(15(22)18-12)20-21-16(23)19-13-6-8-1-2-9(13)5-8/h1-4,7-9,13,18,22H,5-6H2,(H,19,23)/b21-20+/t8-,9-,13-/m0/s1
InChIKeyGTHGUFKCPZNBFB-ZOUGCTIASA-N
MW330.39 g/mol
LogP3.94
Rot. Bonds2

About 1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]thiourea

1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]thiourea (PubChem CID 135733425) has the molecular formula C16H15FN4OS and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]thiourea.

Molecular Properties

Compound Name1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]thiourea
PubChem CID135733425
Molecular FormulaC16H15FN4OS
Molecular Weight330.39 g/mol
Exact Mass330.10
IUPAC Name1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]thiourea
SMILESOc1[nH]c2ccc(F)cc2c1/N=N/C(=S)N[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C16H15FN4OS/c17-10-3-4-12-11(7-10)14(15(22)18-12)20-21-16(23)19-13-6-8-1-2-9(13)5-8/h1-4,7-9,13,18,22H,5-6H2,(H,19,23)/b21-20+/t8-,9-,13-/m0/s1
InChIKeyGTHGUFKCPZNBFB-ZOUGCTIASA-N
XLogP3.94
TPSA72.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 135733460
(5-fluoro-2-hydroxy-1H-indol-3-yl)iminothiourea
CID 715039
1-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135612456
5-fluoro-3-[(4-fluorophenyl)diazenyl]-1H-indol-2-ol
CID 135730462
1-cyclohexyl-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea
CID 3990281
1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 135816103
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamothioyl]adamantane-1-carboxamide
CID 4217943
N'-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-N-(4-methylphenyl)oxamide
CID 135785168
5-fluoro-3-[(2,4,6-trichlorophenyl)diazenyl]-1H-indol-2-ol
CID 135775190
5-fluoro-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)diazenyl]-1H-indol-2-ol
CID 135673583
4-chloro-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 5156367
N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-4-methylbenzamide
CID 5021886

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]thiourea?
The IUPAC name of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]thiourea (CID 135733425) is 1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]thiourea.
What is the SMILES notation for 1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]thiourea?
The canonical SMILES for 1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]thiourea is Oc1[nH]c2ccc(F)cc2c1/N=N/C(=S)N[C@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]thiourea?
The InChIKey is GTHGUFKCPZNBFB-ZOUGCTIASA-N. The full InChI is InChI=1S/C16H15FN4OS/c17-10-3-4-12-11(7-10)14(15(22)18-12)20-21-16(23)19-13-6-8-1-2-9(13)5-8/h1-4,7-9,13,18,22H,5-6H2,(H,19,23)/b21-20+/t8-,9-,13-/m0/s1.
What are the key properties of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]thiourea?
1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]thiourea has a molecular weight of 330.39 g/mol, XLogP of 3.94, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]thiourea is sourced from PubChem (CID 135733425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).