3-(3,4-dimethylphenyl)sulfanyl-N-methyl-3,4-dihydro-2H-chromen-4-amine

C18H21NOS — CID 64650328

IUPAC3-(3,4-dimethylphenyl)sulfanyl-N-methyl-3,4-dihydro-2H-chromen-4-amine
SMILESCNC1c2ccccc2OCC1Sc1ccc(C)c(C)c1
InChIInChI=1S/C18H21NOS/c1-12-8-9-14(10-13(12)2)21-17-11-20-16-7-5-4-6-15(16)18(17)19-3/h4-10,17-19H,11H2,1-3H3
InChIKeyRKCLOEVICCUAAN-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.12
Rot. Bonds3

About 3-(3,4-dimethylphenyl)sulfanyl-N-methyl-3,4-dihydro-2H-chromen-4-amine

3-(3,4-dimethylphenyl)sulfanyl-N-methyl-3,4-dihydro-2H-chromen-4-amine (PubChem CID 64650328) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfanyl-N-methyl-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfanyl-N-methyl-3,4-dihydro-2H-chromen-4-amine
PubChem CID64650328
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name3-(3,4-dimethylphenyl)sulfanyl-N-methyl-3,4-dihydro-2H-chromen-4-amine
SMILESCNC1c2ccccc2OCC1Sc1ccc(C)c(C)c1
InChIInChI=1S/C18H21NOS/c1-12-8-9-14(10-13(12)2)21-17-11-20-16-7-5-4-6-15(16)18(17)19-3/h4-10,17-19H,11H2,1-3H3
InChIKeyRKCLOEVICCUAAN-UHFFFAOYSA-N
XLogP4.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,4-difluorophenyl)sulfanyl-N-methyl-3,4-dihydro-2H-chromen-4-amine
CID 64615385
N-methyl-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3,4-dihydro-2H-chromen-4-amine
CID 64647841
3-[(5-bromo-2-pyridinyl)sulfanyl]-N-methyl-3,4-dihydro-2H-chromen-4-amine
CID 64629232
3-(3-methoxypropylsulfanyl)-N-methyl-3,4-dihydro-2H-chromen-4-amine
CID 64628268
2-methyl-5-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]phenol
CID 107700076
N-(3-bromo-4-methylphenyl)-3-methyl-3,4-dihydro-2H-chromen-4-amine
CID 104524166
3-(methylamino)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 13446113
3-methyl-N-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104523755
N-methyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-4-amine
CID 66393839
3-(3-methylbutylsulfanyl)-N-propyl-3,4-dihydro-2H-chromen-4-amine
CID 107763958
N-methyl-3-(4-propan-2-ylpiperidin-1-yl)-3,4-dihydro-2H-chromen-4-amine
CID 103495167
2-(3-bromophenyl)sulfanyl-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64632008

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-N-methyl-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-N-methyl-3,4-dihydro-2H-chromen-4-amine (CID 64650328) is 3-(3,4-dimethylphenyl)sulfanyl-N-methyl-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfanyl-N-methyl-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfanyl-N-methyl-3,4-dihydro-2H-chromen-4-amine is CNC1c2ccccc2OCC1Sc1ccc(C)c(C)c1.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfanyl-N-methyl-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is RKCLOEVICCUAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-12-8-9-14(10-13(12)2)21-17-11-20-16-7-5-4-6-15(16)18(17)19-3/h4-10,17-19H,11H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)sulfanyl-N-methyl-3,4-dihydro-2H-chromen-4-amine?
3-(3,4-dimethylphenyl)sulfanyl-N-methyl-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 299.44 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfanyl-N-methyl-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 64650328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).