(3S)-1,1,3-trimethyl-N-[(Z)-1-methylsulfanyl-2-nitroethenyl]-2,3-dihydroinden-4-amine

C15H20N2O2S — CID 5391373

IUPAC(3S)-1,1,3-trimethyl-N-[(Z)-1-methylsulfanyl-2-nitroethenyl]-2,3-dihydroinden-4-amine
SMILESCS/C(=C\[N+](=O)[O-])Nc1cccc2c1[C@@H](C)CC2(C)C
InChIInChI=1S/C15H20N2O2S/c1-10-8-15(2,3)11-6-5-7-12(14(10)11)16-13(20-4)9-17(18)19/h5-7,9-10,16H,8H2,1-4H3/b13-9-/t10-/m0/s1
InChIKeyLMVJJGSHPBUEIV-AVMBBCFPSA-N
MW292.40 g/mol
LogP4.32
Rot. Bonds4

About (3S)-1,1,3-trimethyl-N-[(Z)-1-methylsulfanyl-2-nitroethenyl]-2,3-dihydroinden-4-amine

(3S)-1,1,3-trimethyl-N-[(Z)-1-methylsulfanyl-2-nitroethenyl]-2,3-dihydroinden-4-amine (PubChem CID 5391373) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is (3S)-1,1,3-trimethyl-N-[(Z)-1-methylsulfanyl-2-nitroethenyl]-2,3-dihydroinden-4-amine.

Molecular Properties

Compound Name(3S)-1,1,3-trimethyl-N-[(Z)-1-methylsulfanyl-2-nitroethenyl]-2,3-dihydroinden-4-amine
PubChem CID5391373
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name(3S)-1,1,3-trimethyl-N-[(Z)-1-methylsulfanyl-2-nitroethenyl]-2,3-dihydroinden-4-amine
SMILESCS/C(=C\[N+](=O)[O-])Nc1cccc2c1[C@@H](C)CC2(C)C
InChIInChI=1S/C15H20N2O2S/c1-10-8-15(2,3)11-6-5-7-12(14(10)11)16-13(20-4)9-17(18)19/h5-7,9-10,16H,8H2,1-4H3/b13-9-/t10-/m0/s1
InChIKeyLMVJJGSHPBUEIV-AVMBBCFPSA-N
XLogP4.32
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 54.32
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'}

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Related Compounds

(2S)-2-chloro-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)propanamide
CID 22883510
2,3,5-trimethyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)-1H-pyrazole-5-carboxamide
CID 67894191
3-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)thiophene-2-carboxamide
CID 14054115
3-(fluoromethyl)-1-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole-4-carboxamide
CID 141375746
3-[4-[methyl(propan-2-yl)amino]-2-(trifluoromethyl)penta-1,3-dien-3-yl]-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)oxiran-2-amine
CID 123475484
1,3,3-trimethyl-1,2-dihydroinden-5-ol
CID 18183555
3,4-dimethyl-1-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)pyrazole
CID 118482895
(Z)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-methylsulfanyl-2-nitroethenamine
CID 142086890
5-(difluoromethyl)-N-methyl-N-[(3R)-1,1,3-trimethyl-2,3-dihydroinden-4-yl]-1H-pyrazole-4-carboxamide
CID 121331448
N-(cyclohexylmethyl)-1-methylsulfanyl-2-nitroethenamine
CID 69073433
(Z)-N-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-methylsulfanyl-2-nitroethenamine
CID 20559411
2-(difluoromethyl)-N-[(3S)-3-ethyl-1,1-dimethyl-2,3-dihydroinden-4-yl]pyridine-3-carboxamide
CID 135370630

Frequently Asked Questions

What is the IUPAC name of (3S)-1,1,3-trimethyl-N-[(Z)-1-methylsulfanyl-2-nitroethenyl]-2,3-dihydroinden-4-amine?
The IUPAC name of (3S)-1,1,3-trimethyl-N-[(Z)-1-methylsulfanyl-2-nitroethenyl]-2,3-dihydroinden-4-amine (CID 5391373) is (3S)-1,1,3-trimethyl-N-[(Z)-1-methylsulfanyl-2-nitroethenyl]-2,3-dihydroinden-4-amine.
What is the SMILES notation for (3S)-1,1,3-trimethyl-N-[(Z)-1-methylsulfanyl-2-nitroethenyl]-2,3-dihydroinden-4-amine?
The canonical SMILES for (3S)-1,1,3-trimethyl-N-[(Z)-1-methylsulfanyl-2-nitroethenyl]-2,3-dihydroinden-4-amine is CS/C(=C\[N+](=O)[O-])Nc1cccc2c1[C@@H](C)CC2(C)C.
What is the InChIKey of (3S)-1,1,3-trimethyl-N-[(Z)-1-methylsulfanyl-2-nitroethenyl]-2,3-dihydroinden-4-amine?
The InChIKey is LMVJJGSHPBUEIV-AVMBBCFPSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-10-8-15(2,3)11-6-5-7-12(14(10)11)16-13(20-4)9-17(18)19/h5-7,9-10,16H,8H2,1-4H3/b13-9-/t10-/m0/s1.
What are the key properties of (3S)-1,1,3-trimethyl-N-[(Z)-1-methylsulfanyl-2-nitroethenyl]-2,3-dihydroinden-4-amine?
(3S)-1,1,3-trimethyl-N-[(Z)-1-methylsulfanyl-2-nitroethenyl]-2,3-dihydroinden-4-amine has a molecular weight of 292.40 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1,3-trimethyl-N-[(Z)-1-methylsulfanyl-2-nitroethenyl]-2,3-dihydroinden-4-amine is sourced from PubChem (CID 5391373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).