6-chloro-N-(2-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine

C15H13ClN2O2S — CID 43232229

IUPAC6-chloro-N-(2-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=[N+]([O-])c1ccccc1NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C15H13ClN2O2S/c16-10-5-6-15-11(9-10)12(7-8-21-15)17-13-3-1-2-4-14(13)18(19)20/h1-6,9,12,17H,7-8H2
InChIKeyUJZXNNGWLHVWAL-UHFFFAOYSA-N
MW320.80 g/mol
LogP4.90
Rot. Bonds3

About 6-chloro-N-(2-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine

6-chloro-N-(2-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43232229) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is 6-chloro-N-(2-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-chloro-N-(2-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43232229
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC Name6-chloro-N-(2-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=[N+]([O-])c1ccccc1NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C15H13ClN2O2S/c16-10-5-6-15-11(9-10)12(7-8-21-15)17-13-3-1-2-4-14(13)18(19)20/h1-6,9,12,17H,7-8H2
InChIKeyUJZXNNGWLHVWAL-UHFFFAOYSA-N
XLogP4.90
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 54.90
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

6-chloro-N-(2-fluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43763363
N-(2-bromo-3-chlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
CID 103477914
N-(2-bromo-5-chlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
CID 81263430
N-(3-chloro-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 82862705
(1S)-N-(2-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 7410620
6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43773146
N-(2-fluoro-6-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 81305887
(4S)-6-chloro-N-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 27306258
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1H-indazol-7-amine
CID 43788137
6-chloro-N-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43786666
4-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-nitrobenzamide
CID 51247332
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-nitroanilino)propanamide
CID 42122207

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-chloro-N-(2-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 43232229) is 6-chloro-N-(2-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-chloro-N-(2-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-chloro-N-(2-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine is O=[N+]([O-])c1ccccc1NC1CCSc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-N-(2-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is UJZXNNGWLHVWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c16-10-5-6-15-11(9-10)12(7-8-21-15)17-13-3-1-2-4-14(13)18(19)20/h1-6,9,12,17H,7-8H2.
What are the key properties of 6-chloro-N-(2-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine?
6-chloro-N-(2-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 320.80 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43232229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).