N'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]thiomorpholine-4-carboximidamide

C12H17Cl2N5S — CID 111063564

IUPACN'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]thiomorpholine-4-carboximidamide
SMILESN/C(=N\CCNc1ncc(Cl)cc1Cl)N1CCSCC1
InChIInChI=1S/C12H17Cl2N5S/c13-9-7-10(14)11(18-8-9)16-1-2-17-12(15)19-3-5-20-6-4-19/h7-8H,1-6H2,(H2,15,17)(H,16,18)
InChIKeyVMEGCWRONXYTIO-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.16
Rot. Bonds4

About N'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]thiomorpholine-4-carboximidamide

N'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]thiomorpholine-4-carboximidamide (PubChem CID 111063564) has the molecular formula C12H17Cl2N5S and a molecular weight of 334.28 g/mol. Its IUPAC name is N'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]thiomorpholine-4-carboximidamide
PubChem CID111063564
Molecular FormulaC12H17Cl2N5S
Molecular Weight334.28 g/mol
Exact Mass333.06
IUPAC NameN'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]thiomorpholine-4-carboximidamide
SMILESN/C(=N\CCNc1ncc(Cl)cc1Cl)N1CCSCC1
InChIInChI=1S/C12H17Cl2N5S/c13-9-7-10(14)11(18-8-9)16-1-2-17-12(15)19-3-5-20-6-4-19/h7-8H,1-6H2,(H2,15,17)(H,16,18)
InChIKeyVMEGCWRONXYTIO-UHFFFAOYSA-N
XLogP2.16
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.16
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-propylguanidine
CID 111063524
2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-(3,5-dimethylphenyl)guanidine
CID 111063528
N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 119114518
N'-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]piperidine-1-carboximidamide
CID 75426956
N'-[2-[(4-chloro-2-methylphenyl)sulfonylamino]ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 120973878
methyl 1-[N'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111251962
N'-(3,5-dichloro-2-pyridinyl)propane-1,3-diamine
CID 14397361
N'-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]morpholine-4-carboximidamide;hydroiodide
CID 86779305
3,5-dichloro-N-propylpyridin-2-amine
CID 30058037
2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136922099
5-chloro-6-(2-thiomorpholin-4-ylethylamino)pyridine-3-carboxylic acid
CID 114173858
6-[(3,5-dichloro-2-pyridinyl)amino]hexan-1-ol
CID 107849091

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]thiomorpholine-4-carboximidamide (CID 111063564) is N'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]thiomorpholine-4-carboximidamide is N/C(=N\CCNc1ncc(Cl)cc1Cl)N1CCSCC1.
What is the InChIKey of N'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]thiomorpholine-4-carboximidamide?
The InChIKey is VMEGCWRONXYTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2N5S/c13-9-7-10(14)11(18-8-9)16-1-2-17-12(15)19-3-5-20-6-4-19/h7-8H,1-6H2,(H2,15,17)(H,16,18).
What are the key properties of N'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]thiomorpholine-4-carboximidamide?
N'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]thiomorpholine-4-carboximidamide has a molecular weight of 334.28 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111063564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).