1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine

C18H33N5O3S2 — CID 111283793

IUPAC1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C18H33N5O3S2/c1-4-28(24,25)22(3)9-6-8-20-18(19-2)21-15-16(17-7-5-14-27-17)23-10-12-26-13-11-23/h5,7,14,16H,4,6,8-13,15H2,1-3H3,(H2,19,20,21)
InChIKeySXYIPNDKRMJLQS-UHFFFAOYSA-N
MW431.63 g/mol
LogP0.96
Rot. Bonds10

About 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine

1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111283793) has the molecular formula C18H33N5O3S2 and a molecular weight of 431.63 g/mol. Its IUPAC name is 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111283793
Molecular FormulaC18H33N5O3S2
Molecular Weight431.63 g/mol
Exact Mass431.20
IUPAC Name1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C18H33N5O3S2/c1-4-28(24,25)22(3)9-6-8-20-18(19-2)21-15-16(17-7-5-14-27-17)23-10-12-26-13-11-23/h5,7,14,16H,4,6,8-13,15H2,1-3H3,(H2,19,20,21)
InChIKeySXYIPNDKRMJLQS-UHFFFAOYSA-N
XLogP0.96
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283725
1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284468
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 111778587
1-(2-butoxyethyl)-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284104
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111283703
ethyl 7-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]heptanoate
CID 111283619
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284698
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111283614
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111795328
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283598
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284790
2-methyl-1-(3-methylsulfonylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012453

Frequently Asked Questions

What is the IUPAC name of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine (CID 111283793) is 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine is CCS(=O)(=O)N(C)CCCN/C(=N\C)NCC(c1cccs1)N1CCOCC1.
What is the InChIKey of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is SXYIPNDKRMJLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O3S2/c1-4-28(24,25)22(3)9-6-8-20-18(19-2)21-15-16(17-7-5-14-27-17)23-10-12-26-13-11-23/h5,7,14,16H,4,6,8-13,15H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 431.63 g/mol, XLogP of 0.96, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111283793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).