1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine

C19H27N3O2S2 — CID 111582278

IUPAC1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
SMILESC/N=C(/NCCCS(=O)(=O)c1ccccc1)NCC(C)(C)c1cccs1
InChIInChI=1S/C19H27N3O2S2/c1-19(2,17-11-7-13-25-17)15-22-18(20-3)21-12-8-14-26(23,24)16-9-5-4-6-10-16/h4-7,9-11,13H,8,12,14-15H2,1-3H3,(H2,20,21,22)
InChIKeyNWZACIINWMUQCH-UHFFFAOYSA-N
MW393.58 g/mol
LogP3.05
Rot. Bonds8

About 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine

1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine (PubChem CID 111582278) has the molecular formula C19H27N3O2S2 and a molecular weight of 393.58 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
PubChem CID111582278
Molecular FormulaC19H27N3O2S2
Molecular Weight393.58 g/mol
Exact Mass393.15
IUPAC Name1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
SMILESC/N=C(/NCCCS(=O)(=O)c1ccccc1)NCC(C)(C)c1cccs1
InChIInChI=1S/C19H27N3O2S2/c1-19(2,17-11-7-13-25-17)15-22-18(20-3)21-12-8-14-26(23,24)16-9-5-4-6-10-16/h4-7,9-11,13H,8,12,14-15H2,1-3H3,(H2,20,21,22)
InChIKeyNWZACIINWMUQCH-UHFFFAOYSA-N
XLogP3.05
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111948027
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349064
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-pentylguanidine;hydroiodide
CID 111582712
1-(3-methoxypropyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582546
1-[7-(dimethylamino)heptyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582305
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420460
methyl 7-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate
CID 111582004
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111582655
1-(3-butoxypropyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582716
1-(2-ethoxyethyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582132
ethyl 7-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate
CID 111582016
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111581719

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine (CID 111582278) is 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine is C/N=C(/NCCCS(=O)(=O)c1ccccc1)NCC(C)(C)c1cccs1.
What is the InChIKey of 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine?
The InChIKey is NWZACIINWMUQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S2/c1-19(2,17-11-7-13-25-17)15-22-18(20-3)21-12-8-14-26(23,24)16-9-5-4-6-10-16/h4-7,9-11,13H,8,12,14-15H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine?
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine has a molecular weight of 393.58 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 111582278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).