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

C15H13ClN2O2S — CID 82862705

IUPACN-(3-chloro-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=[N+]([O-])c1ccc(NC2CCSc3ccccc32)cc1Cl
InChIInChI=1S/C15H13ClN2O2S/c16-12-9-10(5-6-14(12)18(19)20)17-13-7-8-21-15-4-2-1-3-11(13)15/h1-6,9,13,17H,7-8H2
InChIKeyXPXIFHSHHQZTMU-UHFFFAOYSA-N
MW320.80 g/mol
LogP4.90
Rot. Bonds3

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

N-(3-chloro-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 82862705) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is N-(3-chloro-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID82862705
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC NameN-(3-chloro-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=[N+]([O-])c1ccc(NC2CCSc3ccccc32)cc1Cl
InChIInChI=1S/C15H13ClN2O2S/c16-12-9-10(5-6-14(12)18(19)20)17-13-7-8-21-15-4-2-1-3-11(13)15/h1-6,9,13,17H,7-8H2
InChIKeyXPXIFHSHHQZTMU-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

N-(3-chloro-4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine
CID 82863704
6-chloro-N-(2-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43232229
N-(2-fluoro-6-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 81305887
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methyl-4-nitrophenyl)urea
CID 112839983
1-N-(3-chloro-4-nitrophenyl)-2,3-dihydro-1H-indene-1,5-diamine
CID 82865317
N-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 62811074
N-(4-chloro-3-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43719468
1-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43616913
1-N-(3,4-dihydro-2H-thiochromen-4-yl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115376517
N-(2,5-dichloro-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 104726014
5-(3,4-dihydro-2H-thiochromen-4-ylamino)-3H-1,3-benzoxazol-2-one
CID 43741509
N-(3-chloro-4-nitrophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-amine
CID 102774146

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-(3-chloro-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 82862705) is N-(3-chloro-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-(3-chloro-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-(3-chloro-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine is O=[N+]([O-])c1ccc(NC2CCSc3ccccc32)cc1Cl.
What is the InChIKey of N-(3-chloro-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is XPXIFHSHHQZTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c16-12-9-10(5-6-14(12)18(19)20)17-13-7-8-21-15-4-2-1-3-11(13)15/h1-6,9,13,17H,7-8H2.
What are the key properties of N-(3-chloro-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine?
N-(3-chloro-4-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 N-(3-chloro-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 82862705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).