N-ethyl-2,2-dimethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]thiomorpholine-4-carboximidamide;hydroiodide

C18H38IN5S — CID 109489868

IUPACN-ethyl-2,2-dimethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCN1CCN(C)CC1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C18H37N5S.HI/c1-5-19-17(23-14-15-24-18(2,3)16-23)20-8-6-7-9-22-12-10-21(4)11-13-22;/h5-16H2,1-4H3,(H,19,20);1H
InChIKeyCULRENRBTQADLA-UHFFFAOYSA-N
MW483.51 g/mol
LogP2.42
Rot. Bonds6

About N-ethyl-2,2-dimethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]thiomorpholine-4-carboximidamide;hydroiodide

N-ethyl-2,2-dimethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109489868) has the molecular formula C18H38IN5S and a molecular weight of 483.51 g/mol. Its IUPAC name is N-ethyl-2,2-dimethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-2,2-dimethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109489868
Molecular FormulaC18H38IN5S
Molecular Weight483.51 g/mol
Exact Mass483.19
IUPAC NameN-ethyl-2,2-dimethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCN1CCN(C)CC1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C18H37N5S.HI/c1-5-19-17(23-14-15-24-18(2,3)16-23)20-8-6-7-9-22-12-10-21(4)11-13-22;/h5-16H2,1-4H3,(H,19,20);1H
InChIKeyCULRENRBTQADLA-UHFFFAOYSA-N
XLogP2.42
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 52.42
H-Bond Donors ≤ 51
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489562
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489563
N'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489605
N-ethyl-2,2-dimethyl-N'-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489294
methyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 109488240
ethyl 4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanoate
CID 109487441
N-cyclopropyl-4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanamide;hydroiodide
CID 109487892
N-ethyl-2,2-dimethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489884
N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488054
3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 109489680
N-ethyl-2,2-dimethyl-N'-(2-prop-2-enylsulfanylethyl)thiomorpholine-4-carboximidamide
CID 109487835
N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745007

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2-dimethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-2,2-dimethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109489868) is N-ethyl-2,2-dimethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-2,2-dimethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-2,2-dimethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]thiomorpholine-4-carboximidamide;hydroiodide is CCN/C(=N\CCCCN1CCN(C)CC1)N1CCSC(C)(C)C1.I.
What is the InChIKey of N-ethyl-2,2-dimethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is CULRENRBTQADLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5S.HI/c1-5-19-17(23-14-15-24-18(2,3)16-23)20-8-6-7-9-22-12-10-21(4)11-13-22;/h5-16H2,1-4H3,(H,19,20);1H.
What are the key properties of N-ethyl-2,2-dimethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]thiomorpholine-4-carboximidamide;hydroiodide?
N-ethyl-2,2-dimethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 483.51 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2-dimethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109489868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).