N-(2-methoxyphenyl)-6-nitro-2,3-dihydroindole-1-carbothioamide

C16H15N3O3S — CID 4598627

IUPACN-(2-methoxyphenyl)-6-nitro-2,3-dihydroindole-1-carbothioamide
SMILESCOc1ccccc1NC(=S)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H15N3O3S/c1-22-15-5-3-2-4-13(15)17-16(23)18-9-8-11-6-7-12(19(20)21)10-14(11)18/h2-7,10H,8-9H2,1H3,(H,17,23)
InChIKeyFHNVBCPRMPAKFD-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.36
Rot. Bonds3

About N-(2-methoxyphenyl)-6-nitro-2,3-dihydroindole-1-carbothioamide

N-(2-methoxyphenyl)-6-nitro-2,3-dihydroindole-1-carbothioamide (PubChem CID 4598627) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-6-nitro-2,3-dihydroindole-1-carbothioamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-6-nitro-2,3-dihydroindole-1-carbothioamide
PubChem CID4598627
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC NameN-(2-methoxyphenyl)-6-nitro-2,3-dihydroindole-1-carbothioamide
SMILESCOc1ccccc1NC(=S)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H15N3O3S/c1-22-15-5-3-2-4-13(15)17-16(23)18-9-8-11-6-7-12(19(20)21)10-14(11)18/h2-7,10H,8-9H2,1H3,(H,17,23)
InChIKeyFHNVBCPRMPAKFD-UHFFFAOYSA-N
XLogP3.36
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
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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Related Compounds

N-(2-methoxy-4-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19686762
N-(2-chlorophenyl)-5-nitro-2,3-dihydroindole-1-carbothioamide
CID 2727567
N-(2-chloro-5-nitrophenyl)-2,3-dihydroindole-1-carbothioamide
CID 7942829
N-(3-nitrophenyl)-2,3-dihydroindole-1-carbothioamide
CID 19686640
(2R)-N-(2-methoxy-4-nitrophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 7470100
N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 19653667
2-(3,4-dihydro-2H-quinolin-1-yl)-N-(2-methoxy-4-nitrophenyl)-2-oxoacetamide
CID 108505574
2-bromo-N-(2-methoxyphenyl)-5-nitrobenzamide
CID 1371919
2-[(2-methoxyphenyl)carbamoylamino]-5-nitrobenzoic acid
CID 16776347
4-(2,3-dihydroindole-1-carbonyl)-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 26681039
3-(2-ethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 37161738
methyl 9-(6-nitro-2,3-dihydroindol-1-yl)-9-oxononanoate
CID 171647830

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-6-nitro-2,3-dihydroindole-1-carbothioamide?
The IUPAC name of N-(2-methoxyphenyl)-6-nitro-2,3-dihydroindole-1-carbothioamide (CID 4598627) is N-(2-methoxyphenyl)-6-nitro-2,3-dihydroindole-1-carbothioamide.
What is the SMILES notation for N-(2-methoxyphenyl)-6-nitro-2,3-dihydroindole-1-carbothioamide?
The canonical SMILES for N-(2-methoxyphenyl)-6-nitro-2,3-dihydroindole-1-carbothioamide is COc1ccccc1NC(=S)N1CCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-(2-methoxyphenyl)-6-nitro-2,3-dihydroindole-1-carbothioamide?
The InChIKey is FHNVBCPRMPAKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-22-15-5-3-2-4-13(15)17-16(23)18-9-8-11-6-7-12(19(20)21)10-14(11)18/h2-7,10H,8-9H2,1H3,(H,17,23).
What are the key properties of N-(2-methoxyphenyl)-6-nitro-2,3-dihydroindole-1-carbothioamide?
N-(2-methoxyphenyl)-6-nitro-2,3-dihydroindole-1-carbothioamide has a molecular weight of 329.38 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-6-nitro-2,3-dihydroindole-1-carbothioamide is sourced from PubChem (CID 4598627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).