N'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide;hydroiodide

C16H21IN4O3S — CID 70529212

IUPACN'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide;hydroiodide
SMILESCN1CCSC1=N/C(=N\c1ccc2c(c1)OCO2)N1CCOCC1.I
InChIInChI=1S/C16H20N4O3S.HI/c1-19-6-9-24-16(19)18-15(20-4-7-21-8-5-20)17-12-2-3-13-14(10-12)23-11-22-13;/h2-3,10H,4-9,11H2,1H3;1H/b17-15+,18-16?;
InChIKeyYXVNUNUMELBCPK-AMZTUCSTSA-N
MW476.34 g/mol
LogP2.39
Rot. Bonds1

About N'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide;hydroiodide

N'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide;hydroiodide (PubChem CID 70529212) has the molecular formula C16H21IN4O3S and a molecular weight of 476.34 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide;hydroiodide
PubChem CID70529212
Molecular FormulaC16H21IN4O3S
Molecular Weight476.34 g/mol
Exact Mass476.04
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide;hydroiodide
SMILESCN1CCSC1=N/C(=N\c1ccc2c(c1)OCO2)N1CCOCC1.I
InChIInChI=1S/C16H20N4O3S.HI/c1-19-6-9-24-16(19)18-15(20-4-7-21-8-5-20)17-12-2-3-13-14(10-12)23-11-22-13;/h2-3,10H,4-9,11H2,1H3;1H/b17-15+,18-16?;
InChIKeyYXVNUNUMELBCPK-AMZTUCSTSA-N
XLogP2.39
TPSA58.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.34
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide
CID 54521160
N-(3,5-dimethyl-1,3-thiazol-2-ylidene)-N'-phenylmorpholine-4-carboximidamide
CID 54480757
N'-(4-fluorophenyl)-N-(1-methyl-2-pyridinylidene)morpholine-4-carboximidamide
CID 70511244
1-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpropan-2-ol
CID 6917732
[4-[[[(3-methyl-1,3-oxazolidin-2-ylidene)amino]-pyrrolidin-1-ylmethylidene]amino]phenyl] acetate
CID 57109264
(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-morpholin-4-ylpenta-2,4-dien-1-one
CID 11956725
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374653
N'-(1,3-benzodioxol-5-yl)cyclohexanecarboximidamide
CID 55160730
N-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 51097695
N,N'-bis(4-methylphenyl)-1,2-dimorpholin-4-ylethane-1,2-diimine
CID 1020625
4-[2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]ethyl]morpholine
CID 113073744
N-methyl-N-(3-morpholin-4-ylpropyl)-1,3-benzodioxol-5-amine
CID 121230567

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide;hydroiodide (CID 70529212) is N'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide;hydroiodide is CN1CCSC1=N/C(=N\c1ccc2c(c1)OCO2)N1CCOCC1.I.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide;hydroiodide?
The InChIKey is YXVNUNUMELBCPK-AMZTUCSTSA-N. The full InChI is InChI=1S/C16H20N4O3S.HI/c1-19-6-9-24-16(19)18-15(20-4-7-21-8-5-20)17-12-2-3-13-14(10-12)23-11-22-13;/h2-3,10H,4-9,11H2,1H3;1H/b17-15+,18-16?;.
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide;hydroiodide?
N'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide;hydroiodide has a molecular weight of 476.34 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,3-thiazolidin-2-ylidene)morpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 70529212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).