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

C18H21NS — CID 60657819

IUPACN-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1cccc(CNC2CCSc3ccccc32)c1C
InChIInChI=1S/C18H21NS/c1-13-6-5-7-15(14(13)2)12-19-17-10-11-20-18-9-4-3-8-16(17)18/h3-9,17,19H,10-12H2,1-2H3
InChIKeyYCFCQTJRSSWWPF-UHFFFAOYSA-N
MW283.44 g/mol
LogP4.63
Rot. Bonds3

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

N-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 60657819) has the molecular formula C18H21NS and a molecular weight of 283.44 g/mol. Its IUPAC name is N-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID60657819
Molecular FormulaC18H21NS
Molecular Weight283.44 g/mol
Exact Mass283.14
IUPAC NameN-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1cccc(CNC2CCSc3ccccc32)c1C
InChIInChI=1S/C18H21NS/c1-13-6-5-7-15(14(13)2)12-19-17-10-11-20-18-9-4-3-8-16(17)18/h3-9,17,19H,10-12H2,1-2H3
InChIKeyYCFCQTJRSSWWPF-UHFFFAOYSA-N
XLogP4.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 60657819) is N-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is Cc1cccc(CNC2CCSc3ccccc32)c1C.
What is the InChIKey of N-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is YCFCQTJRSSWWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NS/c1-13-6-5-7-15(14(13)2)12-19-17-10-11-20-18-9-4-3-8-16(17)18/h3-9,17,19H,10-12H2,1-2H3.
What are the key properties of N-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
N-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 283.44 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 60657819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).