1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide

C12H21BrIN3S — CID 110979034

IUPAC1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)C)NCc1cc(Br)cs1.I
InChIInChI=1S/C12H20BrN3S.HI/c1-9(2)4-5-15-12(14-3)16-7-11-6-10(13)8-17-11;/h6,8-9H,4-5,7H2,1-3H3,(H2,14,15,16);1H
InChIKeyLHQSFVPPVZEYSH-UHFFFAOYSA-N
MW446.20 g/mol
LogP3.84
Rot. Bonds5

About 1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide

1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 110979034) has the molecular formula C12H21BrIN3S and a molecular weight of 446.20 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
PubChem CID110979034
Molecular FormulaC12H21BrIN3S
Molecular Weight446.20 g/mol
Exact Mass444.97
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)C)NCc1cc(Br)cs1.I
InChIInChI=1S/C12H20BrN3S.HI/c1-9(2)4-5-15-12(14-3)16-7-11-6-10(13)8-17-11;/h6,8-9H,4-5,7H2,1-3H3,(H2,14,15,16);1H
InChIKeyLHQSFVPPVZEYSH-UHFFFAOYSA-N
XLogP3.84
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.20
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze 1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474037
1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002485
1-[(4-bromothiophen-2-yl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111223556
1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111941325
1-[(4-bromothiophen-2-yl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 119151262
2-methyl-1,3-bis(3-methylbutyl)guanidine;hydroiodide
CID 110978186
1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111683229
1-[(4-bromothiophen-2-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181495
4-[[[N-[(4-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111872798
1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111591990
1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953185
1-[(4-bromothiophen-2-yl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111887684

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide (CID 110979034) is 1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide is C/N=C(\NCCC(C)C)NCc1cc(Br)cs1.I.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is LHQSFVPPVZEYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3S.HI/c1-9(2)4-5-15-12(14-3)16-7-11-6-10(13)8-17-11;/h6,8-9H,4-5,7H2,1-3H3,(H2,14,15,16);1H.
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 446.20 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 110979034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).