1-(1-methoxypropan-2-yl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine

C13H23N3OS — CID 111773906

IUPAC1-(1-methoxypropan-2-yl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
SMILESC/N=C(/NCC(C)c1ccsc1)NC(C)COC
InChIInChI=1S/C13H23N3OS/c1-10(12-5-6-18-9-12)7-15-13(14-3)16-11(2)8-17-4/h5-6,9-11H,7-8H2,1-4H3,(H2,14,15,16)
InChIKeyXJMNFGIZVZVOFM-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.05
Rot. Bonds6

About 1-(1-methoxypropan-2-yl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine

1-(1-methoxypropan-2-yl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine (PubChem CID 111773906) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
PubChem CID111773906
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name1-(1-methoxypropan-2-yl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
SMILESC/N=C(/NCC(C)c1ccsc1)NC(C)COC
InChIInChI=1S/C13H23N3OS/c1-10(12-5-6-18-9-12)7-15-13(14-3)16-11(2)8-17-4/h5-6,9-11H,7-8H2,1-4H3,(H2,14,15,16)
InChIKeyXJMNFGIZVZVOFM-UHFFFAOYSA-N
XLogP2.05
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.05
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-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235490
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111771423
1-ethyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702778
methyl 2-methyl-3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate
CID 111703057
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111773840
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703054
1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703317
2-methyl-1-(2-thiophen-3-ylpropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111703053
1-(2-butoxyethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702990
methyl 4-[[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]methyl]benzoate
CID 111704244
3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111703364
methyl 7-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111703909

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine (CID 111773906) is 1-(1-methoxypropan-2-yl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine is C/N=C(/NCC(C)c1ccsc1)NC(C)COC.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine?
The InChIKey is XJMNFGIZVZVOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-10(12-5-6-18-9-12)7-15-13(14-3)16-11(2)8-17-4/h5-6,9-11H,7-8H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-(1-methoxypropan-2-yl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine?
1-(1-methoxypropan-2-yl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine has a molecular weight of 269.41 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine is sourced from PubChem (CID 111773906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).