1,2-dimethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-1-pent-4-enylguanidine

C16H27N3S — CID 109496762

IUPAC1,2-dimethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCC(C)Cc1cccs1
InChIInChI=1S/C16H27N3S/c1-5-6-7-10-19(4)16(17-3)18-13-14(2)12-15-9-8-11-20-15/h5,8-9,11,14H,1,6-7,10,12-13H2,2-4H3,(H,17,18)
InChIKeyZXYLVJOLHWLLEH-UHFFFAOYSA-N
MW293.48 g/mol
LogP3.40
Rot. Bonds8

About 1,2-dimethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-1-pent-4-enylguanidine

1,2-dimethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-1-pent-4-enylguanidine (PubChem CID 109496762) has the molecular formula C16H27N3S and a molecular weight of 293.48 g/mol. Its IUPAC name is 1,2-dimethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-1-pent-4-enylguanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-1-pent-4-enylguanidine
PubChem CID109496762
Molecular FormulaC16H27N3S
Molecular Weight293.48 g/mol
Exact Mass293.19
IUPAC Name1,2-dimethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NCC(C)Cc1cccs1
InChIInChI=1S/C16H27N3S/c1-5-6-7-10-19(4)16(17-3)18-13-14(2)12-15-9-8-11-20-15/h5,8-9,11,14H,1,6-7,10,12-13H2,2-4H3,(H,17,18)
InChIKeyZXYLVJOLHWLLEH-UHFFFAOYSA-N
XLogP3.40
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-1-(thiophen-3-ylmethyl)guanidine
CID 111518221
1,2-dimethyl-3-(2-methyl-3-phenylmethoxypropyl)-1-pent-4-enylguanidine
CID 109498870
1,2-dimethyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-1-pent-4-enylguanidine
CID 109497886
3-[2-[benzyl(methyl)amino]propyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498256
1,2-dimethyl-1-pent-4-enyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 109495908
3-[2-(2,4-difluorophenyl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499525
3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498530
3-[2-(dimethylamino)-4-methylpentyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496708
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111516658
1,2-dimethyl-1-pent-4-enyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 109497041
1-ethyl-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673325
methyl 3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide
CID 109496058

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-1-pent-4-enylguanidine?
The IUPAC name of 1,2-dimethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-1-pent-4-enylguanidine (CID 109496762) is 1,2-dimethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-1-pent-4-enylguanidine.
What is the SMILES notation for 1,2-dimethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-1-pent-4-enylguanidine?
The canonical SMILES for 1,2-dimethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N\C)NCC(C)Cc1cccs1.
What is the InChIKey of 1,2-dimethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-1-pent-4-enylguanidine?
The InChIKey is ZXYLVJOLHWLLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3S/c1-5-6-7-10-19(4)16(17-3)18-13-14(2)12-15-9-8-11-20-15/h5,8-9,11,14H,1,6-7,10,12-13H2,2-4H3,(H,17,18).
What are the key properties of 1,2-dimethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-1-pent-4-enylguanidine?
1,2-dimethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-1-pent-4-enylguanidine has a molecular weight of 293.48 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-1-pent-4-enylguanidine is sourced from PubChem (CID 109496762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).