2-N-[(3-fluorophenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine

C15H18FN3S — CID 64976718

IUPAC2-N-[(3-fluorophenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
SMILESCN(Cc1cccc(F)c1)c1nc2c(s1)CCCC2N
InChIInChI=1S/C15H18FN3S/c1-19(9-10-4-2-5-11(16)8-10)15-18-14-12(17)6-3-7-13(14)20-15/h2,4-5,8,12H,3,6-7,9,17H2,1H3
InChIKeyLKTKFBIOGJKKGF-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.25
Rot. Bonds3

About 2-N-[(3-fluorophenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine

2-N-[(3-fluorophenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine (PubChem CID 64976718) has the molecular formula C15H18FN3S and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-N-[(3-fluorophenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3-fluorophenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
PubChem CID64976718
Molecular FormulaC15H18FN3S
Molecular Weight291.39 g/mol
Exact Mass291.12
IUPAC Name2-N-[(3-fluorophenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
SMILESCN(Cc1cccc(F)c1)c1nc2c(s1)CCCC2N
InChIInChI=1S/C15H18FN3S/c1-19(9-10-4-2-5-11(16)8-10)15-18-14-12(17)6-3-7-13(14)20-15/h2,4-5,8,12H,3,6-7,9,17H2,1H3
InChIKeyLKTKFBIOGJKKGF-UHFFFAOYSA-N
XLogP3.25
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-N-[(3-fluorophenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine with MolForge

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Related Compounds

2-[(3-bromophenyl)methyl-methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
CID 64977464
2-N-methyl-2-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
CID 64977270
2-N-[3-(dimethylamino)propyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
CID 64977684
2-N-[(4-fluorophenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
CID 62751052
2-N-benzyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
CID 62751174
2-N-methyl-2-N-[(1-methylpyrrolidin-2-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
CID 79312814
N-[(3-fluorophenyl)methyl]-N,4-dimethyl-5-[(propan-2-ylamino)methyl]-1,3-thiazol-2-amine
CID 62764340
methyl 2-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 80570354
2-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 62764589
methyl 2-[(3-fluorophenyl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115423413
[2-[(3-fluorophenyl)methyl-methylamino]-4-(methoxymethyl)-1,3-thiazol-5-yl]methanol
CID 107510880
2-[(3-bromophenyl)methyl-methylamino]-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 64976274

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-fluorophenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The IUPAC name of 2-N-[(3-fluorophenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine (CID 64976718) is 2-N-[(3-fluorophenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine.
What is the SMILES notation for 2-N-[(3-fluorophenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The canonical SMILES for 2-N-[(3-fluorophenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine is CN(Cc1cccc(F)c1)c1nc2c(s1)CCCC2N.
What is the InChIKey of 2-N-[(3-fluorophenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The InChIKey is LKTKFBIOGJKKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3S/c1-19(9-10-4-2-5-11(16)8-10)15-18-14-12(17)6-3-7-13(14)20-15/h2,4-5,8,12H,3,6-7,9,17H2,1H3.
What are the key properties of 2-N-[(3-fluorophenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
2-N-[(3-fluorophenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine has a molecular weight of 291.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-fluorophenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine is sourced from PubChem (CID 64976718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).