2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine

C16H32N4O3S2 — CID 109440999

IUPAC2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
SMILESCCN/C(=N\CCN1CCCS1(=O)=O)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C16H32N4O3S2/c1-3-17-16(18-9-11-20-10-6-12-25(20,22)23)19-14-7-5-8-15(13-14)24(21)4-2/h14-15H,3-13H2,1-2H3,(H2,17,18,19)
InChIKeyNRXOFDMBIZSKKU-UHFFFAOYSA-N
MW392.59 g/mol
LogP0.66
Rot. Bonds7

About 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine

2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine (PubChem CID 109440999) has the molecular formula C16H32N4O3S2 and a molecular weight of 392.59 g/mol. Its IUPAC name is 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine.

Molecular Properties

Compound Name2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
PubChem CID109440999
Molecular FormulaC16H32N4O3S2
Molecular Weight392.59 g/mol
Exact Mass392.19
IUPAC Name2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
SMILESCCN/C(=N\CCN1CCCS1(=O)=O)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C16H32N4O3S2/c1-3-17-16(18-9-11-20-10-6-12-25(20,22)23)19-14-7-5-8-15(13-14)24(21)4-2/h14-15H,3-13H2,1-2H3,(H2,17,18,19)
InChIKeyNRXOFDMBIZSKKU-UHFFFAOYSA-N
XLogP0.66
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 50.66
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'}

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Related Compounds

1-cyclopentyl-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 110991022
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 109437230
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 109439917
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine
CID 119134206
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine
CID 109438691
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 109438003
1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109438543
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109438506
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide
CID 109437985
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 109437984
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439318
N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109437114

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine?
The IUPAC name of 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine (CID 109440999) is 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine.
What is the SMILES notation for 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine?
The canonical SMILES for 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine is CCN/C(=N\CCN1CCCS1(=O)=O)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine?
The InChIKey is NRXOFDMBIZSKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O3S2/c1-3-17-16(18-9-11-20-10-6-12-25(20,22)23)19-14-7-5-8-15(13-14)24(21)4-2/h14-15H,3-13H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine?
2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine has a molecular weight of 392.59 g/mol, XLogP of 0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine is sourced from PubChem (CID 109440999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).