3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine

C19H32N4OS — CID 119157264

IUPAC3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
SMILESC/N=C(\NCC1(C)CCCCC1O)N(C)Cc1nc2c(s1)CCCC2
InChIInChI=1S/C19H32N4OS/c1-19(11-7-6-10-16(19)24)13-21-18(20-2)23(3)12-17-22-14-8-4-5-9-15(14)25-17/h16,24H,4-13H2,1-3H3,(H,20,21)
InChIKeyQUKKVMIBWUJSTC-UHFFFAOYSA-N
MW364.56 g/mol
LogP2.97
Rot. Bonds4

About 3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine

3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine (PubChem CID 119157264) has the molecular formula C19H32N4OS and a molecular weight of 364.56 g/mol. Its IUPAC name is 3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine.

Molecular Properties

Compound Name3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
PubChem CID119157264
Molecular FormulaC19H32N4OS
Molecular Weight364.56 g/mol
Exact Mass364.23
IUPAC Name3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
SMILESC/N=C(\NCC1(C)CCCCC1O)N(C)Cc1nc2c(s1)CCCC2
InChIInChI=1S/C19H32N4OS/c1-19(11-7-6-10-16(19)24)13-21-18(20-2)23(3)12-17-22-14-8-4-5-9-15(14)25-17/h16,24H,4-13H2,1-3H3,(H,20,21)
InChIKeyQUKKVMIBWUJSTC-UHFFFAOYSA-N
XLogP2.97
TPSA60.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 52.97
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-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 119156908
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
1,2-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-butyl-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111158957
1-amino-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxamide;dihydrochloride
CID 119884799
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
2-[3-[[[N,N'-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111991136
N,N-dimethyl-2-[[(2-methylpropylamino)-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]acetamide
CID 110038803

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine?
The IUPAC name of 3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine (CID 119157264) is 3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine.
What is the SMILES notation for 3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine?
The canonical SMILES for 3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine is C/N=C(\NCC1(C)CCCCC1O)N(C)Cc1nc2c(s1)CCCC2.
What is the InChIKey of 3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine?
The InChIKey is QUKKVMIBWUJSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4OS/c1-19(11-7-6-10-16(19)24)13-21-18(20-2)23(3)12-17-22-14-8-4-5-9-15(14)25-17/h16,24H,4-13H2,1-3H3,(H,20,21).
What are the key properties of 3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine?
3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine has a molecular weight of 364.56 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine is sourced from PubChem (CID 119157264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).