N-[2-[[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide

C18H33N5O2S — CID 111927900

IUPACN-[2-[[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCSC1)NCCNC(=O)C1CC1
InChIInChI=1S/C18H33N5O2S/c1-2-19-17(21-7-6-20-16(24)15-3-4-15)22-13-18(5-12-26-14-18)23-8-10-25-11-9-23/h15H,2-14H2,1H3,(H,20,24)(H2,19,21,22)
InChIKeyRYQCHENAGJVMNK-UHFFFAOYSA-N
MW383.56 g/mol
LogP0.28
Rot. Bonds8

About N-[2-[[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide

N-[2-[[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide (PubChem CID 111927900) has the molecular formula C18H33N5O2S and a molecular weight of 383.56 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
PubChem CID111927900
Molecular FormulaC18H33N5O2S
Molecular Weight383.56 g/mol
Exact Mass383.24
IUPAC NameN-[2-[[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCSC1)NCCNC(=O)C1CC1
InChIInChI=1S/C18H33N5O2S/c1-2-19-17(21-7-6-20-16(24)15-3-4-15)22-13-18(5-12-26-14-18)23-8-10-25-11-9-23/h15H,2-14H2,1H3,(H,20,24)(H2,19,21,22)
InChIKeyRYQCHENAGJVMNK-UHFFFAOYSA-N
XLogP0.28
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[2-[[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927221
1-ethyl-3-(2-methoxyethyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 110939275
1-ethyl-3-(2-methylpropyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111179588
1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111135201
1-butan-2-yl-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 110943172
1-butan-2-yl-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 110943171
methyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254969
methyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254968
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111340698
1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111857173
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111702623
1-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702965

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide (CID 111927900) is N-[2-[[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide is CCN/C(=N\CC1(N2CCOCC2)CCSC1)NCCNC(=O)C1CC1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The InChIKey is RYQCHENAGJVMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O2S/c1-2-19-17(21-7-6-20-16(24)15-3-4-15)22-13-18(5-12-26-14-18)23-8-10-25-11-9-23/h15H,2-14H2,1H3,(H,20,24)(H2,19,21,22).
What are the key properties of N-[2-[[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
N-[2-[[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 383.56 g/mol, XLogP of 0.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 111927900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).