2-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

C16H31IN4O2S — CID 111140674

IUPAC2-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCN(CC1CC1)C1CC1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C16H30N4O2S.HI/c1-2-17-16(19-14-7-10-23(21,22)12-14)18-8-9-20(15-5-6-15)11-13-3-4-13;/h13-15H,2-12H2,1H3,(H2,17,18,19);1H
InChIKeyHIXSKHPPIJLWPD-UHFFFAOYSA-N
MW470.42 g/mol
LogP1.22
Rot. Bonds8

About 2-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

2-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (PubChem CID 111140674) has the molecular formula C16H31IN4O2S and a molecular weight of 470.42 g/mol. Its IUPAC name is 2-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
PubChem CID111140674
Molecular FormulaC16H31IN4O2S
Molecular Weight470.42 g/mol
Exact Mass470.12
IUPAC Name2-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCN(CC1CC1)C1CC1)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C16H30N4O2S.HI/c1-2-17-16(19-14-7-10-23(21,22)12-14)18-8-9-20(15-5-6-15)11-13-3-4-13;/h13-15H,2-12H2,1H3,(H2,17,18,19);1H
InChIKeyHIXSKHPPIJLWPD-UHFFFAOYSA-N
XLogP1.22
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 51.22
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

2-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190182
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]guanidine
CID 111141947
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622
2-(4-cyclopentylbutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792455
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine
CID 111143342
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 111141576
2-(4,4-dimethylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111772379
tert-butyl N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109391477
N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111143037
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine
CID 111140445
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111142358
methyl 5-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111143203

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (CID 111140674) is 2-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CCN(CC1CC1)C1CC1)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 2-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The InChIKey is HIXSKHPPIJLWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2S.HI/c1-2-17-16(19-14-7-10-23(21,22)12-14)18-8-9-20(15-5-6-15)11-13-3-4-13;/h13-15H,2-12H2,1H3,(H2,17,18,19);1H.
What are the key properties of 2-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
2-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide has a molecular weight of 470.42 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111140674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).