1-tert-butyl-2-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C14H25IN4O2S2 — CID 120973090

IUPAC1-tert-butyl-2-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CC1CCN(S(=O)(=O)c2cccs2)C1.I
InChIInChI=1S/C14H24N4O2S2.HI/c1-14(2,3)17-13(15)16-9-11-6-7-18(10-11)22(19,20)12-5-4-8-21-12;/h4-5,8,11H,6-7,9-10H2,1-3H3,(H3,15,16,17);1H
InChIKeyDOXZAOMWKKDZJD-UHFFFAOYSA-N
MW472.42 g/mol
LogP2.08
Rot. Bonds4

About 1-tert-butyl-2-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

1-tert-butyl-2-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 120973090) has the molecular formula C14H25IN4O2S2 and a molecular weight of 472.42 g/mol. Its IUPAC name is 1-tert-butyl-2-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID120973090
Molecular FormulaC14H25IN4O2S2
Molecular Weight472.42 g/mol
Exact Mass472.05
IUPAC Name1-tert-butyl-2-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CC1CCN(S(=O)(=O)c2cccs2)C1.I
InChIInChI=1S/C14H24N4O2S2.HI/c1-14(2,3)17-13(15)16-9-11-6-7-18(10-11)22(19,20)12-5-4-8-21-12;/h4-5,8,11H,6-7,9-10H2,1-3H3,(H3,15,16,17);1H
InChIKeyDOXZAOMWKKDZJD-UHFFFAOYSA-N
XLogP2.08
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 52.08
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

1-(cyclobutylmethyl)-2-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine
CID 120973103
N-tert-butyl-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 7914403
2-(2-methylprop-2-enyl)-1-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine
CID 120973075
1-thiophen-2-ylsulfonylpyrrolidin-3-amine
CID 62069517
1-tert-butyl-3-(1-thiophen-2-ylsulfonylpiperidin-4-yl)urea
CID 110823258
(4-methyl-1-thiophen-2-ylsulfonylpiperidin-3-yl)methanamine
CID 114960944
4-ethyl-1-thiophen-2-ylsulfonylpiperidine
CID 129259597
1-thiophen-2-ylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)piperidine-4-carboxamide
CID 51188882
N-methoxy-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51279399
N-[[(3R)-1-thiophen-2-ylsulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210607
3-methyl-1-thiophen-2-ylsulfonylpiperidin-4-amine;hydrochloride
CID 119984000
(3S)-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802328

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 120973090) is 1-tert-butyl-2-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is CC(C)(C)N/C(N)=N/CC1CCN(S(=O)(=O)c2cccs2)C1.I.
What is the InChIKey of 1-tert-butyl-2-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is DOXZAOMWKKDZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S2.HI/c1-14(2,3)17-13(15)16-9-11-6-7-18(10-11)22(19,20)12-5-4-8-21-12;/h4-5,8,11H,6-7,9-10H2,1-3H3,(H3,15,16,17);1H.
What are the key properties of 1-tert-butyl-2-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
1-tert-butyl-2-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 120973090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).