N',2,2-trimethyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide

C18H35IN4OS — CID 109488100

IUPACN',2,2-trimethyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(N2CCCC2)CCOCC1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C18H34N4OS.HI/c1-17(2)15-21(10-13-24-17)16(19-3)20-14-18(6-11-23-12-7-18)22-8-4-5-9-22;/h4-15H2,1-3H3,(H,19,20);1H
InChIKeyQBRBHSUCDIWTIL-UHFFFAOYSA-N
MW482.48 g/mol
LogP2.65
Rot. Bonds3

About N',2,2-trimethyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide

N',2,2-trimethyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109488100) has the molecular formula C18H35IN4OS and a molecular weight of 482.48 g/mol. Its IUPAC name is N',2,2-trimethyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN',2,2-trimethyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109488100
Molecular FormulaC18H35IN4OS
Molecular Weight482.48 g/mol
Exact Mass482.16
IUPAC NameN',2,2-trimethyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(N2CCCC2)CCOCC1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C18H34N4OS.HI/c1-17(2)15-21(10-13-24-17)16(19-3)20-14-18(6-11-23-12-7-18)22-8-4-5-9-22;/h4-15H2,1-3H3,(H,19,20);1H
InChIKeyQBRBHSUCDIWTIL-UHFFFAOYSA-N
XLogP2.65
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 52.65
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 119156536
N',2,2-trimethyl-N-[(3-methyloxetan-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489734
N-[[4-(dimethylamino)oxan-4-yl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109488051
N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 119152904
N',2,2-trimethyl-N-(3-methyl-2-morpholin-4-ylbutyl)thiomorpholine-4-carboximidamide
CID 109489077
N-[[1-(2-methoxyethyl)cyclopentyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488134
N',2,2-trimethyl-N-(4-morpholin-4-ylbutyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109487393
N'-methyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111545607
N',2,2-trimethyl-N-prop-2-enylthiomorpholine-4-carboximidamide
CID 109488612
N',2,2-trimethyl-N-(4-methyl-2-morpholin-4-ylpentyl)thiomorpholine-4-carboximidamide
CID 109487585
N',2,2-trimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489652
N',2,2-trimethyl-N-pentylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487450

Frequently Asked Questions

What is the IUPAC name of N',2,2-trimethyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N',2,2-trimethyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109488100) is N',2,2-trimethyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N',2,2-trimethyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N',2,2-trimethyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide is C/N=C(\NCC1(N2CCCC2)CCOCC1)N1CCSC(C)(C)C1.I.
What is the InChIKey of N',2,2-trimethyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is QBRBHSUCDIWTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4OS.HI/c1-17(2)15-21(10-13-24-17)16(19-3)20-14-18(6-11-23-12-7-18)22-8-4-5-9-22;/h4-15H2,1-3H3,(H,19,20);1H.
What are the key properties of N',2,2-trimethyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N',2,2-trimethyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 482.48 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',2,2-trimethyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109488100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).