3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

C18H24N4OS — CID 109421432

IUPAC3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCC1CCOc2ccccc21)N(C)Cc1csc(C)n1
InChIInChI=1S/C18H24N4OS/c1-13-21-15(12-24-13)11-22(3)18(19-2)20-10-14-8-9-23-17-7-5-4-6-16(14)17/h4-7,12,14H,8-11H2,1-3H3,(H,19,20)
InChIKeyNSEOZZNMWSTIKS-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.03
Rot. Bonds4

About 3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109421432) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109421432
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCC1CCOc2ccccc21)N(C)Cc1csc(C)n1
InChIInChI=1S/C18H24N4OS/c1-13-21-15(12-24-13)11-22(3)18(19-2)20-10-14-8-9-23-17-7-5-4-6-16(14)17/h4-7,12,14H,8-11H2,1-3H3,(H,19,20)
InChIKeyNSEOZZNMWSTIKS-UHFFFAOYSA-N
XLogP3.03
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.03
H-Bond Donors ≤ 51
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-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine
CID 109421476
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 126767888
3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424595
1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422105
1-(3,4-dihydro-2H-chromen-4-yl)-3-(2-methyl-1,3-thiazol-4-yl)propan-2-ol
CID 104769993
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109424051
1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421639
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422939
3-(3-cyclopropylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421453
3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421420
3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421404
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 109424017

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109421432) is 3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is C/N=C(/NCC1CCOc2ccccc21)N(C)Cc1csc(C)n1.
What is the InChIKey of 3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is NSEOZZNMWSTIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-13-21-15(12-24-13)11-22(3)18(19-2)20-10-14-8-9-23-17-7-5-4-6-16(14)17/h4-7,12,14H,8-11H2,1-3H3,(H,19,20).
What are the key properties of 3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 344.48 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109421432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).