5-nitro-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-2,3-dihydroindole-1-carbothioamide

C19H21N3O2S — CID 124837208

IUPAC5-nitro-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-2,3-dihydroindole-1-carbothioamide
SMILESO=[N+]([O-])c1ccc2c(c1)CCN2C(=S)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1C=CC[C@H]21
InChIInChI=1S/C19H21N3O2S/c23-22(24)13-4-5-18-11(8-13)6-7-21(18)19(25)20-17-10-12-9-16(17)15-3-1-2-14(12)15/h1,3-5,8,12,14-17H,2,6-7,9-10H2,(H,20,25)/t12-,14-,15-,16+,17-/m1/s1
InChIKeyWUNPKLOXXFBLCB-FYNNLBNCSA-N
MW355.46 g/mol
LogP3.43
Rot. Bonds2

About 5-nitro-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-2,3-dihydroindole-1-carbothioamide

5-nitro-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-2,3-dihydroindole-1-carbothioamide (PubChem CID 124837208) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 5-nitro-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-2,3-dihydroindole-1-carbothioamide.

Molecular Properties

Compound Name5-nitro-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-2,3-dihydroindole-1-carbothioamide
PubChem CID124837208
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name5-nitro-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-2,3-dihydroindole-1-carbothioamide
SMILESO=[N+]([O-])c1ccc2c(c1)CCN2C(=S)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1C=CC[C@H]21
InChIInChI=1S/C19H21N3O2S/c23-22(24)13-4-5-18-11(8-13)6-7-21(18)19(25)20-17-10-12-9-16(17)15-3-1-2-14(12)15/h1,3-5,8,12,14-17H,2,6-7,9-10H2,(H,20,25)/t12-,14-,15-,16+,17-/m1/s1
InChIKeyWUNPKLOXXFBLCB-FYNNLBNCSA-N
XLogP3.43
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-nitro-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-2,3-dihydroindole-1-carbothioamide with MolForge

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Related Compounds

5-nitro-2,3-dihydroindole-1-carbothioamide
CID 59276829
N-(2-chlorophenyl)-5-nitro-2,3-dihydroindole-1-carbothioamide
CID 2727567
8-tricyclo[5.2.1.02,6]dec-4-enylthiourea
CID 2803167
(5-nitro-2,3-dihydroindol-1-yl)-phenylmethanone
CID 4680241
3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 2782274
1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 3584767
4-(5-nitro-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid
CID 4044459
N-(2-chloro-5-nitrophenyl)-2,3-dihydroindole-1-carbothioamide
CID 7942829
N-(3-nitrophenyl)-2,3-dihydroindole-1-carbothioamide
CID 19686640
5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928155
2-(5-nitro-2,3-dihydroindole-1-carbonyl)benzoate
CID 7155300
(2S)-2-amino-5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928165

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-2,3-dihydroindole-1-carbothioamide?
The IUPAC name of 5-nitro-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-2,3-dihydroindole-1-carbothioamide (CID 124837208) is 5-nitro-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-2,3-dihydroindole-1-carbothioamide.
What is the SMILES notation for 5-nitro-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-2,3-dihydroindole-1-carbothioamide?
The canonical SMILES for 5-nitro-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-2,3-dihydroindole-1-carbothioamide is O=[N+]([O-])c1ccc2c(c1)CCN2C(=S)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1C=CC[C@H]21.
What is the InChIKey of 5-nitro-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-2,3-dihydroindole-1-carbothioamide?
The InChIKey is WUNPKLOXXFBLCB-FYNNLBNCSA-N. The full InChI is InChI=1S/C19H21N3O2S/c23-22(24)13-4-5-18-11(8-13)6-7-21(18)19(25)20-17-10-12-9-16(17)15-3-1-2-14(12)15/h1,3-5,8,12,14-17H,2,6-7,9-10H2,(H,20,25)/t12-,14-,15-,16+,17-/m1/s1.
What are the key properties of 5-nitro-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-2,3-dihydroindole-1-carbothioamide?
5-nitro-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-2,3-dihydroindole-1-carbothioamide has a molecular weight of 355.46 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-2,3-dihydroindole-1-carbothioamide is sourced from PubChem (CID 124837208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).