N-ethyl-2,2-dimethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]thiomorpholine-4-carboximidamide

C18H34N4OS2 — CID 109487747

IUPACN-ethyl-2,2-dimethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCSC1)N1CCSC(C)(C)C1
InChIInChI=1S/C18H34N4OS2/c1-4-19-16(21-8-12-25-17(2,3)14-21)20-13-18(5-11-24-15-18)22-6-9-23-10-7-22/h4-15H2,1-3H3,(H,19,20)
InChIKeySEKVVKAUBSFSLA-UHFFFAOYSA-N
MW386.63 g/mol
LogP1.99
Rot. Bonds4

About N-ethyl-2,2-dimethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]thiomorpholine-4-carboximidamide

N-ethyl-2,2-dimethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]thiomorpholine-4-carboximidamide (PubChem CID 109487747) has the molecular formula C18H34N4OS2 and a molecular weight of 386.63 g/mol. Its IUPAC name is N-ethyl-2,2-dimethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN-ethyl-2,2-dimethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]thiomorpholine-4-carboximidamide
PubChem CID109487747
Molecular FormulaC18H34N4OS2
Molecular Weight386.63 g/mol
Exact Mass386.22
IUPAC NameN-ethyl-2,2-dimethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCSC1)N1CCSC(C)(C)C1
InChIInChI=1S/C18H34N4OS2/c1-4-19-16(21-8-12-25-17(2,3)14-21)20-13-18(5-11-24-15-18)22-6-9-23-10-7-22/h4-15H2,1-3H3,(H,19,20)
InChIKeySEKVVKAUBSFSLA-UHFFFAOYSA-N
XLogP1.99
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.63
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109488095
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
N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946427
1-ethyl-3-(2-methylpropyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111179588
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
1-butyl-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111159222
N-ethyl-2-(2-methylphenyl)-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]morpholine-4-carboximidamide
CID 109479787
N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109488552
N-ethyl-2,2-dimethyl-N'-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489294
1-ethyl-3-(2-methoxyethyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 110939275

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2-dimethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N-ethyl-2,2-dimethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]thiomorpholine-4-carboximidamide (CID 109487747) is N-ethyl-2,2-dimethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N-ethyl-2,2-dimethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N-ethyl-2,2-dimethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]thiomorpholine-4-carboximidamide is CCN/C(=N\CC1(N2CCOCC2)CCSC1)N1CCSC(C)(C)C1.
What is the InChIKey of N-ethyl-2,2-dimethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]thiomorpholine-4-carboximidamide?
The InChIKey is SEKVVKAUBSFSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4OS2/c1-4-19-16(21-8-12-25-17(2,3)14-21)20-13-18(5-11-24-15-18)22-6-9-23-10-7-22/h4-15H2,1-3H3,(H,19,20).
What are the key properties of N-ethyl-2,2-dimethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]thiomorpholine-4-carboximidamide?
N-ethyl-2,2-dimethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]thiomorpholine-4-carboximidamide has a molecular weight of 386.63 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2-dimethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 109487747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).