N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

C18H28IN3OS2 — CID 119162607

IUPACN-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(O)CCSC1)N1CCC(CSc2ccccc2)C1.I
InChIInChI=1S/C18H27N3OS2.HI/c1-19-17(20-13-18(22)8-10-23-14-18)21-9-7-15(11-21)12-24-16-5-3-2-4-6-16;/h2-6,15,22H,7-14H2,1H3,(H,19,20);1H
InChIKeyKVOPRBPNDNBNKM-UHFFFAOYSA-N
MW493.48 g/mol
LogP3.16
Rot. Bonds5

About N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 119162607) has the molecular formula C18H28IN3OS2 and a molecular weight of 493.48 g/mol. Its IUPAC name is N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID119162607
Molecular FormulaC18H28IN3OS2
Molecular Weight493.48 g/mol
Exact Mass493.07
IUPAC NameN-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(O)CCSC1)N1CCC(CSc2ccccc2)C1.I
InChIInChI=1S/C18H27N3OS2.HI/c1-19-17(20-13-18(22)8-10-23-14-18)21-9-7-15(11-21)12-24-16-5-3-2-4-6-16;/h2-6,15,22H,7-14H2,1H3,(H,19,20);1H
InChIKeyKVOPRBPNDNBNKM-UHFFFAOYSA-N
XLogP3.16
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.48
LogP ≤ 53.16
H-Bond Donors ≤ 52
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,N'-dimethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748673
3-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111749402
N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749524
N-(2-bromoprop-2-enyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119145442
N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119162575
N'-methyl-N-(2-methylcyclopropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748799
N-(2-ethylsulfonylethyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749492
N-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111749012
2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide
CID 111749235
N-(furan-2-ylmethyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748677
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749628
N-(2-amino-2-oxoethyl)-4-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111748869

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 119162607) is N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCC1(O)CCSC1)N1CCC(CSc2ccccc2)C1.I.
What is the InChIKey of N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is KVOPRBPNDNBNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS2.HI/c1-19-17(20-13-18(22)8-10-23-14-18)21-9-7-15(11-21)12-24-16-5-3-2-4-6-16;/h2-6,15,22H,7-14H2,1H3,(H,19,20);1H.
What are the key properties of N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 493.48 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119162607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).