1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine

C19H28N4OS — CID 109422308

IUPAC1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(COC(C)C)c1)N(C)Cc1csc(C)n1
InChIInChI=1S/C19H28N4OS/c1-14(2)24-12-17-8-6-7-16(9-17)10-21-19(20-4)23(5)11-18-13-25-15(3)22-18/h6-9,13-14H,10-12H2,1-5H3,(H,20,21)
InChIKeyRRVFICZALYYXFK-UHFFFAOYSA-N
MW360.53 g/mol
LogP3.58
Rot. Bonds7

About 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine

1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine (PubChem CID 109422308) has the molecular formula C19H28N4OS and a molecular weight of 360.53 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
PubChem CID109422308
Molecular FormulaC19H28N4OS
Molecular Weight360.53 g/mol
Exact Mass360.20
IUPAC Name1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(COC(C)C)c1)N(C)Cc1csc(C)n1
InChIInChI=1S/C19H28N4OS/c1-14(2)24-12-17-8-6-7-16(9-17)10-21-19(20-4)23(5)11-18-13-25-15(3)22-18/h6-9,13-14H,10-12H2,1-5H3,(H,20,21)
InChIKeyRRVFICZALYYXFK-UHFFFAOYSA-N
XLogP3.58
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 53.58
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-3-[(3-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424994
3-[(3-bromophenyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420849
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109423915
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109421743
N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 109421543
3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420864
3-[(6-methoxynaphthalen-2-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423968
2-(dimethylamino)-N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]acetamide
CID 109422956
3-[(4-chlorophenyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420970
1,2-dimethyl-3-[2-(3-methylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421506
N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 109422305
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenylmethoxyethyl)guanidine
CID 109424952

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine (CID 109422308) is 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine is C/N=C(/NCc1cccc(COC(C)C)c1)N(C)Cc1csc(C)n1.
What is the InChIKey of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
The InChIKey is RRVFICZALYYXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS/c1-14(2)24-12-17-8-6-7-16(9-17)10-21-19(20-4)23(5)11-18-13-25-15(3)22-18/h6-9,13-14H,10-12H2,1-5H3,(H,20,21).
What are the key properties of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine has a molecular weight of 360.53 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 109422308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).