N-(2-chloro-5-nitrophenyl)-2,3-dihydroindole-1-carbothioamide

C15H12ClN3O2S — CID 7942829

IUPACN-(2-chloro-5-nitrophenyl)-2,3-dihydroindole-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(Cl)c(NC(=S)N2CCc3ccccc32)c1
InChIInChI=1S/C15H12ClN3O2S/c16-12-6-5-11(19(20)21)9-13(12)17-15(22)18-8-7-10-3-1-2-4-14(10)18/h1-6,9H,7-8H2,(H,17,22)
InChIKeyVISCCEOMDGSMSR-UHFFFAOYSA-N
MW333.80 g/mol
LogP4.01
Rot. Bonds2

About N-(2-chloro-5-nitrophenyl)-2,3-dihydroindole-1-carbothioamide

N-(2-chloro-5-nitrophenyl)-2,3-dihydroindole-1-carbothioamide (PubChem CID 7942829) has the molecular formula C15H12ClN3O2S and a molecular weight of 333.80 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-2,3-dihydroindole-1-carbothioamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-2,3-dihydroindole-1-carbothioamide
PubChem CID7942829
Molecular FormulaC15H12ClN3O2S
Molecular Weight333.80 g/mol
Exact Mass333.03
IUPAC NameN-(2-chloro-5-nitrophenyl)-2,3-dihydroindole-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(Cl)c(NC(=S)N2CCc3ccccc32)c1
InChIInChI=1S/C15H12ClN3O2S/c16-12-6-5-11(19(20)21)9-13(12)17-15(22)18-8-7-10-3-1-2-4-14(10)18/h1-6,9H,7-8H2,(H,17,22)
InChIKeyVISCCEOMDGSMSR-UHFFFAOYSA-N
XLogP4.01
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 54.01
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

N-(2-chlorophenyl)-5-nitro-2,3-dihydroindole-1-carbothioamide
CID 2727567
N-(3-nitrophenyl)-2,3-dihydroindole-1-carbothioamide
CID 19686640
N-(2-methoxy-4-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19686762
N-(2-methoxyphenyl)-6-nitro-2,3-dihydroindole-1-carbothioamide
CID 4598627
N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19686745
N-(2,3-dihydroindole-1-carbothioyl)-3-nitrobenzamide
CID 916839
4-acetyl-N-(2-chloro-5-nitrophenyl)piperazine-1-carbothioamide
CID 7942298
N-(2-chloro-5-nitrophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108513495
N-(4-nitrophenyl)-2,3-dihydroindole-1-carboxamide
CID 2897905
N-(2-chloro-5-nitrophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 8618191
(4aR,8aR)-N-(2-chloro-5-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724726
(3R)-N-(2-chloro-5-nitrophenyl)-3-methylpiperidine-1-carbothioamide
CID 8657757

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-2,3-dihydroindole-1-carbothioamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-2,3-dihydroindole-1-carbothioamide (CID 7942829) is N-(2-chloro-5-nitrophenyl)-2,3-dihydroindole-1-carbothioamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-2,3-dihydroindole-1-carbothioamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-2,3-dihydroindole-1-carbothioamide is O=[N+]([O-])c1ccc(Cl)c(NC(=S)N2CCc3ccccc32)c1.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-2,3-dihydroindole-1-carbothioamide?
The InChIKey is VISCCEOMDGSMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2S/c16-12-6-5-11(19(20)21)9-13(12)17-15(22)18-8-7-10-3-1-2-4-14(10)18/h1-6,9H,7-8H2,(H,17,22).
What are the key properties of N-(2-chloro-5-nitrophenyl)-2,3-dihydroindole-1-carbothioamide?
N-(2-chloro-5-nitrophenyl)-2,3-dihydroindole-1-carbothioamide has a molecular weight of 333.80 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-2,3-dihydroindole-1-carbothioamide is sourced from PubChem (CID 7942829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).