1-[(5-bromothiophen-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine

C16H29BrN4S — CID 110999365

IUPAC1-[(5-bromothiophen-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1ccc(Br)s1
InChIInChI=1S/C16H29BrN4S/c1-5-21(6-2)11-7-8-13(3)20-16(18-4)19-12-14-9-10-15(17)22-14/h9-10,13H,5-8,11-12H2,1-4H3,(H2,18,19,20)
InChIKeyITPACJFGDYXMPP-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.69
Rot. Bonds9

About 1-[(5-bromothiophen-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine

1-[(5-bromothiophen-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine (PubChem CID 110999365) has the molecular formula C16H29BrN4S and a molecular weight of 389.41 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
PubChem CID110999365
Molecular FormulaC16H29BrN4S
Molecular Weight389.41 g/mol
Exact Mass388.13
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1ccc(Br)s1
InChIInChI=1S/C16H29BrN4S/c1-5-21(6-2)11-7-8-13(3)20-16(18-4)19-12-14-9-10-15(17)22-14/h9-10,13H,5-8,11-12H2,1-4H3,(H2,18,19,20)
InChIKeyITPACJFGDYXMPP-UHFFFAOYSA-N
XLogP3.69
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 110998601
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126000
1-[5-(diethylamino)pentan-2-yl]-3-(furan-2-ylmethyl)-2-methylguanidine
CID 110998865
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110998960
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110999819
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 110998555
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 110999861
5-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide
CID 111908063
1-[5-(diethylamino)pentan-2-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110997907
4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110997582
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110999466
1-[5-(diethylamino)pentan-2-yl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 110997953

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine (CID 110999365) is 1-[(5-bromothiophen-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine is CCN(CC)CCCC(C)N/C(=N\C)NCc1ccc(Br)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine?
The InChIKey is ITPACJFGDYXMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29BrN4S/c1-5-21(6-2)11-7-8-13(3)20-16(18-4)19-12-14-9-10-15(17)22-14/h9-10,13H,5-8,11-12H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine?
1-[(5-bromothiophen-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine has a molecular weight of 389.41 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine is sourced from PubChem (CID 110999365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).