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

C15H24N4S — CID 119153744

IUPAC3-cyclobutyl-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
SMILESC/N=C(/NC1CCC1)N(C)Cc1nc2c(s1)CCCC2
InChIInChI=1S/C15H24N4S/c1-16-15(17-11-6-5-7-11)19(2)10-14-18-12-8-3-4-9-13(12)20-14/h11H,3-10H2,1-2H3,(H,16,17)
InChIKeySTJRZGOHWQZQPT-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.58
Rot. Bonds3

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

3-cyclobutyl-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine (PubChem CID 119153744) has the molecular formula C15H24N4S and a molecular weight of 292.45 g/mol. Its IUPAC name is 3-cyclobutyl-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine.

Molecular Properties

Compound Name3-cyclobutyl-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
PubChem CID119153744
Molecular FormulaC15H24N4S
Molecular Weight292.45 g/mol
Exact Mass292.17
IUPAC Name3-cyclobutyl-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
SMILESC/N=C(/NC1CCC1)N(C)Cc1nc2c(s1)CCCC2
InChIInChI=1S/C15H24N4S/c1-16-15(17-11-6-5-7-11)19(2)10-14-18-12-8-3-4-9-13(12)20-14/h11H,3-10H2,1-2H3,(H,16,17)
InChIKeySTJRZGOHWQZQPT-UHFFFAOYSA-N
XLogP2.58
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
CID 119157264
1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide
CID 109404784
1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
CID 119153736
3-[2-(diethylsulfamoyl)ethyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
CID 111989619
1-cyclohexyl-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 110958814
2-[3-[[[N,N'-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111991137
2-[3-[[[N,N'-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111991136
1-[(5-bromothiophen-2-yl)methyl]-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide
CID 119153479
N,N-dimethyl-2-[[(2-methylpropylamino)-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]acetamide
CID 110038803
3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea
CID 96524277
N-cyclopentyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 110388544

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine?
The IUPAC name of 3-cyclobutyl-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine (CID 119153744) is 3-cyclobutyl-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine.
What is the SMILES notation for 3-cyclobutyl-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine?
The canonical SMILES for 3-cyclobutyl-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine is C/N=C(/NC1CCC1)N(C)Cc1nc2c(s1)CCCC2.
What is the InChIKey of 3-cyclobutyl-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine?
The InChIKey is STJRZGOHWQZQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4S/c1-16-15(17-11-6-5-7-11)19(2)10-14-18-12-8-3-4-9-13(12)20-14/h11H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 3-cyclobutyl-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine?
3-cyclobutyl-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine has a molecular weight of 292.45 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine is sourced from PubChem (CID 119153744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).