1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine

C14H21F3N4OS — CID 119153736

IUPAC1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
SMILESC/N=C(\NCC(O)C(F)(F)F)N(C)Cc1nc2c(s1)CCCC2
InChIInChI=1S/C14H21F3N4OS/c1-18-13(19-7-11(22)14(15,16)17)21(2)8-12-20-9-5-3-4-6-10(9)23-12/h11,22H,3-8H2,1-2H3,(H,18,19)
InChIKeyATXKZWUXBLHWSG-UHFFFAOYSA-N
MW350.41 g/mol
LogP1.95
Rot. Bonds4

About 1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine

1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine (PubChem CID 119153736) has the molecular formula C14H21F3N4OS and a molecular weight of 350.41 g/mol. Its IUPAC name is 1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
PubChem CID119153736
Molecular FormulaC14H21F3N4OS
Molecular Weight350.41 g/mol
Exact Mass350.14
IUPAC Name1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
SMILESC/N=C(\NCC(O)C(F)(F)F)N(C)Cc1nc2c(s1)CCCC2
InChIInChI=1S/C14H21F3N4OS/c1-18-13(19-7-11(22)14(15,16)17)21(2)8-12-20-9-5-3-4-6-10(9)23-12/h11,22H,3-8H2,1-2H3,(H,18,19)
InChIKeyATXKZWUXBLHWSG-UHFFFAOYSA-N
XLogP1.95
TPSA60.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-3-[(1-methylcyclopropyl)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
CID 119161868
3-cyclobutyl-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
CID 119153744
3-[2-(diethylsulfamoyl)ethyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
CID 111989619
N,N-dimethyl-2-[[(2-methylpropylamino)-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]acetamide
CID 110038803
3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
CID 119157264
(2R)-2-amino-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide;dihydrochloride
CID 119884776
1-(furan-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
CID 119132284
1-butyl-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111158957
N-methyl-2-(methylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide;hydrochloride
CID 120704873
3-[3-(1H-indol-3-yl)propyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide
CID 111984108
2-[3-[[[N,N'-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111991137
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]acetamide;hydroiodide
CID 110038808

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The IUPAC name of 1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine (CID 119153736) is 1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine.
What is the SMILES notation for 1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The canonical SMILES for 1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine is C/N=C(\NCC(O)C(F)(F)F)N(C)Cc1nc2c(s1)CCCC2.
What is the InChIKey of 1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The InChIKey is ATXKZWUXBLHWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4OS/c1-18-13(19-7-11(22)14(15,16)17)21(2)8-12-20-9-5-3-4-6-10(9)23-12/h11,22H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine has a molecular weight of 350.41 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine is sourced from PubChem (CID 119153736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).