N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide

C15H28N4OS — CID 119146937

IUPACN'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide
SMILESN/C(=N\CC1(N2CCCC2)CCOCC1)N1CCSCC1
InChIInChI=1S/C15H28N4OS/c16-14(18-7-11-21-12-8-18)17-13-15(3-9-20-10-4-15)19-5-1-2-6-19/h1-13H2,(H2,16,17)
InChIKeyXMQYIKXVDQZRRH-UHFFFAOYSA-N
MW312.48 g/mol
LogP0.99
Rot. Bonds3

About N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide

N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide (PubChem CID 119146937) has the molecular formula C15H28N4OS and a molecular weight of 312.48 g/mol. Its IUPAC name is N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide
PubChem CID119146937
Molecular FormulaC15H28N4OS
Molecular Weight312.48 g/mol
Exact Mass312.20
IUPAC NameN'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide
SMILESN/C(=N\CC1(N2CCCC2)CCOCC1)N1CCSCC1
InChIInChI=1S/C15H28N4OS/c16-14(18-7-11-21-12-8-18)17-13-15(3-9-20-10-4-15)19-5-1-2-6-19/h1-13H2,(H2,16,17)
InChIKeyXMQYIKXVDQZRRH-UHFFFAOYSA-N
XLogP0.99
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-[(4-morpholin-4-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide
CID 122098612
N'-[(1-morpholin-4-ylcyclopropyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 120558136
N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111067655
2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 119123964
N'-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]piperidine-1-carboximidamide
CID 97311105
N'-[(1-morpholin-4-ylcyclopropyl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 120558150
N'-[(1-methylcyclobutyl)methyl]thiomorpholine-4-carboximidamide
CID 75512573
N'-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 120762790
N'-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111911855
N'-[(3-methyloxetan-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111810423
N'-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]thiomorpholine-4-carboximidamide
CID 119164146
1-cyclopentyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 119146934

Frequently Asked Questions

What is the IUPAC name of N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide (CID 119146937) is N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide is N/C(=N\CC1(N2CCCC2)CCOCC1)N1CCSCC1.
What is the InChIKey of N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide?
The InChIKey is XMQYIKXVDQZRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4OS/c16-14(18-7-11-21-12-8-18)17-13-15(3-9-20-10-4-15)19-5-1-2-6-19/h1-13H2,(H2,16,17).
What are the key properties of N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide?
N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide has a molecular weight of 312.48 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 119146937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).