N-[2-(5-chlorothiophen-2-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide

C14H23ClIN3S2 — CID 109487566

IUPACN-[2-(5-chlorothiophen-2-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(Cl)s1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C14H22ClN3S2.HI/c1-14(2)10-18(8-9-19-14)13(16-3)17-7-6-11-4-5-12(15)20-11;/h4-5H,6-10H2,1-3H3,(H,16,17);1H
InChIKeyDOXQPMWEODVSNT-UHFFFAOYSA-N
MW459.85 g/mol
LogP3.96
Rot. Bonds3

About N-[2-(5-chlorothiophen-2-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide

N-[2-(5-chlorothiophen-2-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109487566) has the molecular formula C14H23ClIN3S2 and a molecular weight of 459.85 g/mol. Its IUPAC name is N-[2-(5-chlorothiophen-2-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(5-chlorothiophen-2-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109487566
Molecular FormulaC14H23ClIN3S2
Molecular Weight459.85 g/mol
Exact Mass459.01
IUPAC NameN-[2-(5-chlorothiophen-2-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(Cl)s1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C14H22ClN3S2.HI/c1-14(2)10-18(8-9-19-14)13(16-3)17-7-6-11-4-5-12(15)20-11;/h4-5H,6-10H2,1-3H3,(H,16,17);1H
InChIKeyDOXQPMWEODVSNT-UHFFFAOYSA-N
XLogP3.96
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.85
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733201
N',2,2-trimethyl-N-(2-thiophen-2-ylethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109487510
N-[2-(5-bromofuran-2-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109488125
N-[2-(4-fluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109487457
N-[2-(4-methoxyphenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488262
N-[2-(cyclopenten-1-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487730
N-benzyl-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488258
N',2,2-trimethyl-N-[2-(6-methyl-3-pyridinyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109488834
ethyl 4-[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162821
N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489910
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489722
N-(3-fluoropropyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489790

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide (CID 109487566) is N-[2-(5-chlorothiophen-2-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(5-chlorothiophen-2-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(5-chlorothiophen-2-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide is C/N=C(\NCCc1ccc(Cl)s1)N1CCSC(C)(C)C1.I.
What is the InChIKey of N-[2-(5-chlorothiophen-2-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is DOXQPMWEODVSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3S2.HI/c1-14(2)10-18(8-9-19-14)13(16-3)17-7-6-11-4-5-12(15)20-11;/h4-5H,6-10H2,1-3H3,(H,16,17);1H.
What are the key properties of N-[2-(5-chlorothiophen-2-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
N-[2-(5-chlorothiophen-2-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 459.85 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chlorothiophen-2-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109487566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).