N-[(2-aminophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

C16H18N2S — CID 66417077

IUPACN-[(2-aminophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESNc1ccccc1CNC1CCSc2ccccc21
InChIInChI=1S/C16H18N2S/c17-14-7-3-1-5-12(14)11-18-15-9-10-19-16-8-4-2-6-13(15)16/h1-8,15,18H,9-11,17H2
InChIKeyQXPOZFNQLNAXII-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.60
Rot. Bonds3

About N-[(2-aminophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

N-[(2-aminophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 66417077) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is N-[(2-aminophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[(2-aminophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID66417077
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC NameN-[(2-aminophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESNc1ccccc1CNC1CCSc2ccccc21
InChIInChI=1S/C16H18N2S/c17-14-7-3-1-5-12(14)11-18-15-9-10-19-16-8-4-2-6-13(15)16/h1-8,15,18H,9-11,17H2
InChIKeyQXPOZFNQLNAXII-UHFFFAOYSA-N
XLogP3.60
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43178084
3-[(3,4-dihydro-2H-thiochromen-4-ylamino)methyl]benzene-1,2-diol
CID 61317675
N-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 60657819
N-[(5-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43231634
N-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 62741615
2-(3,4-dihydro-2H-thiochromen-4-ylamino)acetic acid
CID 43135138
6-fluoro-N-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43230785
N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 103775877
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 60777086
N-[[1-(dimethylamino)cyclobutyl]methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 105415014
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 113349402
N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 47611302

Frequently Asked Questions

What is the IUPAC name of N-[(2-aminophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[(2-aminophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 66417077) is N-[(2-aminophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[(2-aminophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[(2-aminophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is Nc1ccccc1CNC1CCSc2ccccc21.
What is the InChIKey of N-[(2-aminophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is QXPOZFNQLNAXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S/c17-14-7-3-1-5-12(14)11-18-15-9-10-19-16-8-4-2-6-13(15)16/h1-8,15,18H,9-11,17H2.
What are the key properties of N-[(2-aminophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
N-[(2-aminophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 270.40 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-aminophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 66417077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).