N,N-dimethyl-5-nitroindole-1-carbothioamide

C11H11N3O2S — CID 154722612

IUPACN,N-dimethyl-5-nitroindole-1-carbothioamide
SMILESCN(C)C(=S)n1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C11H11N3O2S/c1-12(2)11(17)13-6-5-8-7-9(14(15)16)3-4-10(8)13/h3-7H,1-2H3
InChIKeyQSVRYGMFGCXTFX-UHFFFAOYSA-N
MW249.30 g/mol
LogP2.24
Rot. Bonds1

About N,N-dimethyl-5-nitroindole-1-carbothioamide

N,N-dimethyl-5-nitroindole-1-carbothioamide (PubChem CID 154722612) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is N,N-dimethyl-5-nitroindole-1-carbothioamide.

Molecular Properties

Compound NameN,N-dimethyl-5-nitroindole-1-carbothioamide
PubChem CID154722612
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC NameN,N-dimethyl-5-nitroindole-1-carbothioamide
SMILESCN(C)C(=S)n1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C11H11N3O2S/c1-12(2)11(17)13-6-5-8-7-9(14(15)16)3-4-10(8)13/h3-7H,1-2H3
InChIKeyQSVRYGMFGCXTFX-UHFFFAOYSA-N
XLogP2.24
TPSA51.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-nitroindole-1-carbothioamide?
The IUPAC name of N,N-dimethyl-5-nitroindole-1-carbothioamide (CID 154722612) is N,N-dimethyl-5-nitroindole-1-carbothioamide.
What is the SMILES notation for N,N-dimethyl-5-nitroindole-1-carbothioamide?
The canonical SMILES for N,N-dimethyl-5-nitroindole-1-carbothioamide is CN(C)C(=S)n1ccc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N,N-dimethyl-5-nitroindole-1-carbothioamide?
The InChIKey is QSVRYGMFGCXTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-12(2)11(17)13-6-5-8-7-9(14(15)16)3-4-10(8)13/h3-7H,1-2H3.
What are the key properties of N,N-dimethyl-5-nitroindole-1-carbothioamide?
N,N-dimethyl-5-nitroindole-1-carbothioamide has a molecular weight of 249.30 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-nitroindole-1-carbothioamide is sourced from PubChem (CID 154722612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).