N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-methyl-4,5-dihydroimidazol-2-amine

C14H19N3S — CID 120970999

IUPACN-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-methyl-4,5-dihydroimidazol-2-amine
SMILESCN1CCN=C1NCC1SCCc2ccccc21
InChIInChI=1S/C14H19N3S/c1-17-8-7-15-14(17)16-10-13-12-5-3-2-4-11(12)6-9-18-13/h2-5,13H,6-10H2,1H3,(H,15,16)
InChIKeyWDIYDNWSJNUMDR-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.91
Rot. Bonds2

About N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-methyl-4,5-dihydroimidazol-2-amine

N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-methyl-4,5-dihydroimidazol-2-amine (PubChem CID 120970999) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-methyl-4,5-dihydroimidazol-2-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-methyl-4,5-dihydroimidazol-2-amine
PubChem CID120970999
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC NameN-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-methyl-4,5-dihydroimidazol-2-amine
SMILESCN1CCN=C1NCC1SCCc2ccccc21
InChIInChI=1S/C14H19N3S/c1-17-8-7-15-14(17)16-10-13-12-5-3-2-4-11(12)6-9-18-13/h2-5,13H,6-10H2,1H3,(H,15,16)
InChIKeyWDIYDNWSJNUMDR-UHFFFAOYSA-N
XLogP1.91
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-fluoro-2-methylphenyl)ethyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 80313410
1,3-Diethyl-2-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]guanidine
CID 86778815
2-ethyl-N-[2-(4-fluorophenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109484698
N-[2-(2,3-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109485666
N-[2-(2,4-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109486070
N-[2-(2,5-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109486080
2-ethyl-N-[2-(2-fluorophenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109486582
N-[2-(3,5-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109486824
N-[2-(2,6-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109487118
2-ethyl-N-[2-(3-fluorophenyl)ethyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109487220
N-[2-(4-fluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109487457
N-[2-(2,3-difluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109488434

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-methyl-4,5-dihydroimidazol-2-amine?
The IUPAC name of N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-methyl-4,5-dihydroimidazol-2-amine (CID 120970999) is N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-methyl-4,5-dihydroimidazol-2-amine.
What is the SMILES notation for N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-methyl-4,5-dihydroimidazol-2-amine?
The canonical SMILES for N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-methyl-4,5-dihydroimidazol-2-amine is CN1CCN=C1NCC1SCCc2ccccc21.
What is the InChIKey of N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-methyl-4,5-dihydroimidazol-2-amine?
The InChIKey is WDIYDNWSJNUMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-17-8-7-15-14(17)16-10-13-12-5-3-2-4-11(12)6-9-18-13/h2-5,13H,6-10H2,1H3,(H,15,16).
What are the key properties of N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-methyl-4,5-dihydroimidazol-2-amine?
N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-methyl-4,5-dihydroimidazol-2-amine has a molecular weight of 261.39 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-methyl-4,5-dihydroimidazol-2-amine is sourced from PubChem (CID 120970999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).