1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine

C12H20BrN3S — CID 111002485

IUPAC1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
SMILESC/N=C(/NCc1cc(Br)cs1)NC(C)C(C)C
InChIInChI=1S/C12H20BrN3S/c1-8(2)9(3)16-12(14-4)15-6-11-5-10(13)7-17-11/h5,7-9H,6H2,1-4H3,(H2,14,15,16)
InChIKeyLQUNGAPTAXKMAX-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.22
Rot. Bonds4

About 1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine

1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine (PubChem CID 111002485) has the molecular formula C12H20BrN3S and a molecular weight of 318.28 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
PubChem CID111002485
Molecular FormulaC12H20BrN3S
Molecular Weight318.28 g/mol
Exact Mass317.06
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
SMILESC/N=C(/NCc1cc(Br)cs1)NC(C)C(C)C
InChIInChI=1S/C12H20BrN3S/c1-8(2)9(3)16-12(14-4)15-6-11-5-10(13)7-17-11/h5,7-9H,6H2,1-4H3,(H2,14,15,16)
InChIKeyLQUNGAPTAXKMAX-UHFFFAOYSA-N
XLogP3.22
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.22
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'}

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Related Compounds

1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979034
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-(thiophen-3-ylmethyl)guanidine
CID 111941325
(2S)-N-[(4-bromothiophen-2-yl)methyl]-3-methylbutan-2-amine
CID 28833486
2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002486
1-[(3-bromophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001765
1-[(4-bromothiophen-2-yl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111223556
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001803
1-[(4-bromothiophen-2-yl)methyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 119151262
1-[(4-bromothiophen-2-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181495
1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111683229
1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953185

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine (CID 111002485) is 1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine is C/N=C(/NCc1cc(Br)cs1)NC(C)C(C)C.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The InChIKey is LQUNGAPTAXKMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3S/c1-8(2)9(3)16-12(14-4)15-6-11-5-10(13)7-17-11/h5,7-9H,6H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine has a molecular weight of 318.28 g/mol, XLogP of 3.22, 4 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-methylbutan-2-yl)guanidine is sourced from PubChem (CID 111002485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).