1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine

C19H32N4O2S2 — CID 111557819

IUPAC1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
SMILESCCN/C(=N\CC1(Sc2ccccc2)CC1)NCCCN(CC)S(C)(=O)=O
InChIInChI=1S/C19H32N4O2S2/c1-4-20-18(21-14-9-15-23(5-2)27(3,24)25)22-16-19(12-13-19)26-17-10-7-6-8-11-17/h6-8,10-11H,4-5,9,12-16H2,1-3H3,(H2,20,21,22)
InChIKeyPVEKCZRZMRWTFQ-UHFFFAOYSA-N
MW412.63 g/mol
LogP2.54
Rot. Bonds11

About 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine

1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine (PubChem CID 111557819) has the molecular formula C19H32N4O2S2 and a molecular weight of 412.63 g/mol. Its IUPAC name is 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
PubChem CID111557819
Molecular FormulaC19H32N4O2S2
Molecular Weight412.63 g/mol
Exact Mass412.20
IUPAC Name1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
SMILESCCN/C(=N\CC1(Sc2ccccc2)CC1)NCCCN(CC)S(C)(=O)=O
InChIInChI=1S/C19H32N4O2S2/c1-4-20-18(21-14-9-15-23(5-2)27(3,24)25)22-16-19(12-13-19)26-17-10-7-6-8-11-17/h6-8,10-11H,4-5,9,12-16H2,1-3H3,(H2,20,21,22)
InChIKeyPVEKCZRZMRWTFQ-UHFFFAOYSA-N
XLogP2.54
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.63
LogP ≤ 52.54
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-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557554
methyl 3-[[N-ethyl-N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate
CID 111557232
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557223
1-ethyl-2-[(1-phenylsulfanylcyclopropyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111557110
methyl 3-[[N-ethyl-N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111557231
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557444
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557443
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417894
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557098
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 111175257
1-[3-[[N-ethyl-N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111557433
1-[[[ethylamino-[3-[ethyl(methylsulfonyl)amino]propylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111572241

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine (CID 111557819) is 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine is CCN/C(=N\CC1(Sc2ccccc2)CC1)NCCCN(CC)S(C)(=O)=O.
What is the InChIKey of 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
The InChIKey is PVEKCZRZMRWTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S2/c1-4-20-18(21-14-9-15-23(5-2)27(3,24)25)22-16-19(12-13-19)26-17-10-7-6-8-11-17/h6-8,10-11H,4-5,9,12-16H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine has a molecular weight of 412.63 g/mol, XLogP of 2.54, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine is sourced from PubChem (CID 111557819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).