5-nitro-2,3-dihydroindole-1-carbothioamide

C9H9N3O2S — CID 59276829

IUPAC5-nitro-2,3-dihydroindole-1-carbothioamide
SMILESNC(=S)N1CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C9H9N3O2S/c10-9(15)11-4-3-6-5-7(12(13)14)1-2-8(6)11/h1-2,5H,3-4H2,(H2,10,15)
InChIKeyBJDKLGMAZJUQHM-UHFFFAOYSA-N
MW223.26 g/mol
LogP1.20
Rot. Bonds1

About 5-nitro-2,3-dihydroindole-1-carbothioamide

5-nitro-2,3-dihydroindole-1-carbothioamide (PubChem CID 59276829) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is 5-nitro-2,3-dihydroindole-1-carbothioamide.

Molecular Properties

Compound Name5-nitro-2,3-dihydroindole-1-carbothioamide
PubChem CID59276829
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Name5-nitro-2,3-dihydroindole-1-carbothioamide
SMILESNC(=S)N1CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C9H9N3O2S/c10-9(15)11-4-3-6-5-7(12(13)14)1-2-8(6)11/h1-2,5H,3-4H2,(H2,10,15)
InChIKeyBJDKLGMAZJUQHM-UHFFFAOYSA-N
XLogP1.20
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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

(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-chlorophenyl)-5-nitro-2,3-dihydroindole-1-carbothioamide
CID 2727567
5-chloro-2,3-dihydroindole-1-carbothioamide
CID 45118592
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
(2-fluorophenyl)-(5-nitro-2,3-dihydroindol-1-yl)methanone
CID 17421569
N-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 27355024
2-naphthalen-2-ylsulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 27355487

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2,3-dihydroindole-1-carbothioamide?
The IUPAC name of 5-nitro-2,3-dihydroindole-1-carbothioamide (CID 59276829) is 5-nitro-2,3-dihydroindole-1-carbothioamide.
What is the SMILES notation for 5-nitro-2,3-dihydroindole-1-carbothioamide?
The canonical SMILES for 5-nitro-2,3-dihydroindole-1-carbothioamide is NC(=S)N1CCc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 5-nitro-2,3-dihydroindole-1-carbothioamide?
The InChIKey is BJDKLGMAZJUQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c10-9(15)11-4-3-6-5-7(12(13)14)1-2-8(6)11/h1-2,5H,3-4H2,(H2,10,15).
What are the key properties of 5-nitro-2,3-dihydroindole-1-carbothioamide?
5-nitro-2,3-dihydroindole-1-carbothioamide has a molecular weight of 223.26 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2,3-dihydroindole-1-carbothioamide is sourced from PubChem (CID 59276829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).