N'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide

C13H27N3S — CID 109489605

IUPACN'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
SMILESCCCC/N=C(\NCC)N1CCSC(C)(C)C1
InChIInChI=1S/C13H27N3S/c1-5-7-8-15-12(14-6-2)16-9-10-17-13(3,4)11-16/h5-11H2,1-4H3,(H,14,15)
InChIKeyPLMPLQWPPOYMCD-UHFFFAOYSA-N
MW257.45 g/mol
LogP2.58
Rot. Bonds4

About N'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide

N'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide (PubChem CID 109489605) has the molecular formula C13H27N3S and a molecular weight of 257.45 g/mol. Its IUPAC name is N'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
PubChem CID109489605
Molecular FormulaC13H27N3S
Molecular Weight257.45 g/mol
Exact Mass257.19
IUPAC NameN'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
SMILESCCCC/N=C(\NCC)N1CCSC(C)(C)C1
InChIInChI=1S/C13H27N3S/c1-5-7-8-15-12(14-6-2)16-9-10-17-13(3,4)11-16/h5-11H2,1-4H3,(H,14,15)
InChIKeyPLMPLQWPPOYMCD-UHFFFAOYSA-N
XLogP2.58
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-ethyl-2,2-dimethyl-N'-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489294
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489563
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489562
N-ethyl-2,2-dimethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489868
ethyl 4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanoate
CID 109487441
methyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 109488240
N-cyclopropyl-4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanamide;hydroiodide
CID 109487892
N-ethyl-2,2-dimethyl-N'-(2-prop-2-enylsulfanylethyl)thiomorpholine-4-carboximidamide
CID 109487835
N-ethyl-2,2-dimethyl-N'-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]thiomorpholine-4-carboximidamide
CID 109487525
3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 109489681
3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 109489680
N-ethyl-2,2-dimethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]thiomorpholine-4-carboximidamide
CID 109488943

Frequently Asked Questions

What is the IUPAC name of N'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide?
The IUPAC name of N'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide (CID 109489605) is N'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide?
The canonical SMILES for N'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide is CCCC/N=C(\NCC)N1CCSC(C)(C)C1.
What is the InChIKey of N'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide?
The InChIKey is PLMPLQWPPOYMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3S/c1-5-7-8-15-12(14-6-2)16-9-10-17-13(3,4)11-16/h5-11H2,1-4H3,(H,14,15).
What are the key properties of N'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide?
N'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide has a molecular weight of 257.45 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109489605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).