1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(1,3-thiazol-2-ylmethyl)guanidine;hydroiodide

C14H18BrIN4S — CID 119131411

IUPAC1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(1,3-thiazol-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1nccs1)N(C)Cc1ccccc1Br.I
InChIInChI=1S/C14H17BrN4S.HI/c1-16-14(18-9-13-17-7-8-20-13)19(2)10-11-5-3-4-6-12(11)15;/h3-8H,9-10H2,1-2H3,(H,16,18);1H
InChIKeyUKISKWHZUBFFPV-UHFFFAOYSA-N
MW481.20 g/mol
LogP3.73
Rot. Bonds4

About 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(1,3-thiazol-2-ylmethyl)guanidine;hydroiodide

1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(1,3-thiazol-2-ylmethyl)guanidine;hydroiodide (PubChem CID 119131411) has the molecular formula C14H18BrIN4S and a molecular weight of 481.20 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(1,3-thiazol-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(1,3-thiazol-2-ylmethyl)guanidine;hydroiodide
PubChem CID119131411
Molecular FormulaC14H18BrIN4S
Molecular Weight481.20 g/mol
Exact Mass479.95
IUPAC Name1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(1,3-thiazol-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1nccs1)N(C)Cc1ccccc1Br.I
InChIInChI=1S/C14H17BrN4S.HI/c1-16-14(18-9-13-17-7-8-20-13)19(2)10-11-5-3-4-6-12(11)15;/h3-8H,9-10H2,1-2H3,(H,16,18);1H
InChIKeyUKISKWHZUBFFPV-UHFFFAOYSA-N
XLogP3.73
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.20
LogP ≤ 53.73
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(2-bromophenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111276181
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111276220
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111276237
1-[(2-bromophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine
CID 111275727
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111276371
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine
CID 111276045
methyl 3-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate
CID 111275951
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111275907
1-[(2-bromophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine
CID 111275989
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
CID 119131389
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111275806
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111276200

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(1,3-thiazol-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(1,3-thiazol-2-ylmethyl)guanidine;hydroiodide (CID 119131411) is 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(1,3-thiazol-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(1,3-thiazol-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(1,3-thiazol-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1nccs1)N(C)Cc1ccccc1Br.I.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(1,3-thiazol-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is UKISKWHZUBFFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4S.HI/c1-16-14(18-9-13-17-7-8-20-13)19(2)10-11-5-3-4-6-12(11)15;/h3-8H,9-10H2,1-2H3,(H,16,18);1H.
What are the key properties of 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(1,3-thiazol-2-ylmethyl)guanidine;hydroiodide?
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(1,3-thiazol-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 481.20 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(1,3-thiazol-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 119131411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).