1-[2-(5-bromothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine

C12H18BrN3S — CID 111863259

IUPAC1-[2-(5-bromothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(Br)s1)NCC1CC1
InChIInChI=1S/C12H18BrN3S/c1-14-12(16-8-9-2-3-9)15-7-6-10-4-5-11(13)17-10/h4-5,9H,2-3,6-8H2,1H3,(H2,14,15,16)
InChIKeyMIZVRRRCBITEME-UHFFFAOYSA-N
MW316.27 g/mol
LogP2.63
Rot. Bonds5

About 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine

1-[2-(5-bromothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine (PubChem CID 111863259) has the molecular formula C12H18BrN3S and a molecular weight of 316.27 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine
PubChem CID111863259
Molecular FormulaC12H18BrN3S
Molecular Weight316.27 g/mol
Exact Mass315.04
IUPAC Name1-[2-(5-bromothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(Br)s1)NCC1CC1
InChIInChI=1S/C12H18BrN3S/c1-14-12(16-8-9-2-3-9)15-7-6-10-4-5-11(13)17-10/h4-5,9H,2-3,6-8H2,1H3,(H2,14,15,16)
InChIKeyMIZVRRRCBITEME-UHFFFAOYSA-N
XLogP2.63
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 52.63
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-[2-(5-chlorothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111870022
1-(cyclopropylmethyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349588
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111641891
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344113
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111609330
2-(5-bromothiophen-2-yl)-N-[(4-tert-butylcyclohexyl)methyl]ethanamine
CID 106042535
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999960
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111123958
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626225
1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111533779
2-[2-(5-bromothiophen-2-yl)ethylamino]-N-(cyclopropylmethyl)acetamide
CID 106047038
ethyl 4-[[N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328844

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine (CID 111863259) is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine is C/N=C(/NCCc1ccc(Br)s1)NCC1CC1.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine?
The InChIKey is MIZVRRRCBITEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3S/c1-14-12(16-8-9-2-3-9)15-7-6-10-4-5-11(13)17-10/h4-5,9H,2-3,6-8H2,1H3,(H2,14,15,16).
What are the key properties of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine?
1-[2-(5-bromothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine has a molecular weight of 316.27 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine is sourced from PubChem (CID 111863259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).