4-[3-(benzylamino)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;dihydrochloride

C18H23Cl2N3S — CID 169423891

IUPAC4-[3-(benzylamino)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;dihydrochloride
SMILESCC1(c2cccc(NCc3ccccc3)c2)CCSC(N)=N1.Cl.Cl
InChIInChI=1S/C18H21N3S.2ClH/c1-18(10-11-22-17(19)21-18)15-8-5-9-16(12-15)20-13-14-6-3-2-4-7-14;;/h2-9,12,20H,10-11,13H2,1H3,(H2,19,21);2*1H
InChIKeyXGAPIWBIKKGGFY-UHFFFAOYSA-N
MW384.38 g/mol
LogP4.81
Rot. Bonds4

About 4-[3-(benzylamino)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;dihydrochloride

4-[3-(benzylamino)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;dihydrochloride (PubChem CID 169423891) has the molecular formula C18H23Cl2N3S and a molecular weight of 384.38 g/mol. Its IUPAC name is 4-[3-(benzylamino)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;dihydrochloride.

Molecular Properties

Compound Name4-[3-(benzylamino)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;dihydrochloride
PubChem CID169423891
Molecular FormulaC18H23Cl2N3S
Molecular Weight384.38 g/mol
Exact Mass383.10
IUPAC Name4-[3-(benzylamino)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;dihydrochloride
SMILESCC1(c2cccc(NCc3ccccc3)c2)CCSC(N)=N1.Cl.Cl
InChIInChI=1S/C18H21N3S.2ClH/c1-18(10-11-22-17(19)21-18)15-8-5-9-16(12-15)20-13-14-6-3-2-4-7-14;;/h2-9,12,20H,10-11,13H2,1H3,(H2,19,21);2*1H
InChIKeyXGAPIWBIKKGGFY-UHFFFAOYSA-N
XLogP4.81
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-4-[3-(nitrosomethyl)phenyl]-5,6-dihydro-1,3-thiazin-2-amine
CID 90721389
N-[[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]methyl]-4-methylbenzamide;hydrochloride
CID 162310803
N-[[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]methyl]-4-methoxybenzamide;hydrochloride
CID 162337924
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-ethylpyrazine-2-carboxamide
CID 59250509
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-5-butylpyridine-2-carboxamide
CID 71083474
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-(2-amino-2-oxoethoxy)pyridine-2-carboxamide
CID 59250921
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-chloropyrrole-2-carboxamide
CID 71083457
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-(propan-2-ylideneamino)oxypyrazine-2-carboxamide
CID 59250305
1-[3-(pyridin-4-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid
CID 167807720
2-amino-5-[3-(benzylamino)phenyl]-5-phenyl-3-propyl-3H-pyrrol-4-one
CID 145459854
2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-(5-pentylpyrazin-2-yl)ethanone
CID 147418935
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
CID 161160531

Frequently Asked Questions

What is the IUPAC name of 4-[3-(benzylamino)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;dihydrochloride?
The IUPAC name of 4-[3-(benzylamino)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;dihydrochloride (CID 169423891) is 4-[3-(benzylamino)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;dihydrochloride.
What is the SMILES notation for 4-[3-(benzylamino)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;dihydrochloride?
The canonical SMILES for 4-[3-(benzylamino)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;dihydrochloride is CC1(c2cccc(NCc3ccccc3)c2)CCSC(N)=N1.Cl.Cl.
What is the InChIKey of 4-[3-(benzylamino)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;dihydrochloride?
The InChIKey is XGAPIWBIKKGGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S.2ClH/c1-18(10-11-22-17(19)21-18)15-8-5-9-16(12-15)20-13-14-6-3-2-4-7-14;;/h2-9,12,20H,10-11,13H2,1H3,(H2,19,21);2*1H.
What are the key properties of 4-[3-(benzylamino)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;dihydrochloride?
4-[3-(benzylamino)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;dihydrochloride has a molecular weight of 384.38 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(benzylamino)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;dihydrochloride is sourced from PubChem (CID 169423891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).