N-(2-chlorophenyl)-5-nitro-2,3-dihydroindole-1-carbothioamide

C15H12ClN3O2S — CID 2727567

IUPACN-(2-chlorophenyl)-5-nitro-2,3-dihydroindole-1-carbothioamide
SMILESO=[N+]([O-])c1ccc2c(c1)CCN2C(=S)Nc1ccccc1Cl
InChIInChI=1S/C15H12ClN3O2S/c16-12-3-1-2-4-13(12)17-15(22)18-8-7-10-9-11(19(20)21)5-6-14(10)18/h1-6,9H,7-8H2,(H,17,22)
InChIKeyYGKQVMNUYQWMLQ-UHFFFAOYSA-N
MW333.80 g/mol
LogP4.01
Rot. Bonds2

About N-(2-chlorophenyl)-5-nitro-2,3-dihydroindole-1-carbothioamide

N-(2-chlorophenyl)-5-nitro-2,3-dihydroindole-1-carbothioamide (PubChem CID 2727567) has the molecular formula C15H12ClN3O2S and a molecular weight of 333.80 g/mol. Its IUPAC name is N-(2-chlorophenyl)-5-nitro-2,3-dihydroindole-1-carbothioamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-5-nitro-2,3-dihydroindole-1-carbothioamide
PubChem CID2727567
Molecular FormulaC15H12ClN3O2S
Molecular Weight333.80 g/mol
Exact Mass333.03
IUPAC NameN-(2-chlorophenyl)-5-nitro-2,3-dihydroindole-1-carbothioamide
SMILESO=[N+]([O-])c1ccc2c(c1)CCN2C(=S)Nc1ccccc1Cl
InChIInChI=1S/C15H12ClN3O2S/c16-12-3-1-2-4-13(12)17-15(22)18-8-7-10-9-11(19(20)21)5-6-14(10)18/h1-6,9H,7-8H2,(H,17,22)
InChIKeyYGKQVMNUYQWMLQ-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-chloro-5-nitrophenyl)-2,3-dihydroindole-1-carbothioamide
CID 7942829
N-(2-methoxyphenyl)-6-nitro-2,3-dihydroindole-1-carbothioamide
CID 4598627
5-nitro-2,3-dihydroindole-1-carbothioamide
CID 59276829
N-(3-nitrophenyl)-2,3-dihydroindole-1-carbothioamide
CID 19686640
2-(2,6-dichlorophenyl)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 18102372
(5-nitro-2,3-dihydroindol-1-yl)-phenylmethanone
CID 4680241
N-(2-methoxy-4-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19686762
1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(2-chlorophenyl)thiourea
CID 2727568
2-(5-nitro-2,3-dihydroindole-1-carbonyl)benzoate
CID 7155300
N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19686745
3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 2782274
(2-fluorophenyl)-(5-nitro-2,3-dihydroindol-1-yl)methanone
CID 17421569

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-5-nitro-2,3-dihydroindole-1-carbothioamide?
The IUPAC name of N-(2-chlorophenyl)-5-nitro-2,3-dihydroindole-1-carbothioamide (CID 2727567) is N-(2-chlorophenyl)-5-nitro-2,3-dihydroindole-1-carbothioamide.
What is the SMILES notation for N-(2-chlorophenyl)-5-nitro-2,3-dihydroindole-1-carbothioamide?
The canonical SMILES for N-(2-chlorophenyl)-5-nitro-2,3-dihydroindole-1-carbothioamide is O=[N+]([O-])c1ccc2c(c1)CCN2C(=S)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-5-nitro-2,3-dihydroindole-1-carbothioamide?
The InChIKey is YGKQVMNUYQWMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2S/c16-12-3-1-2-4-13(12)17-15(22)18-8-7-10-9-11(19(20)21)5-6-14(10)18/h1-6,9H,7-8H2,(H,17,22).
What are the key properties of N-(2-chlorophenyl)-5-nitro-2,3-dihydroindole-1-carbothioamide?
N-(2-chlorophenyl)-5-nitro-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-chlorophenyl)-5-nitro-2,3-dihydroindole-1-carbothioamide is sourced from PubChem (CID 2727567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).