tert-butyl N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide

C17H35IN4O4S — CID 111772387

IUPACtert-butyl N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide
SMILESCCC(CC)(CN/C(=N\C)NC1CCS(=O)(=O)C1)NC(=O)OC(C)(C)C.I
InChIInChI=1S/C17H34N4O4S.HI/c1-7-17(8-2,21-15(22)25-16(3,4)5)12-19-14(18-6)20-13-9-10-26(23,24)11-13;/h13H,7-12H2,1-6H3,(H,21,22)(H2,18,19,20);1H
InChIKeyUNJUYANLHRQEOL-UHFFFAOYSA-N
MW518.46 g/mol
LogP2.04
Rot. Bonds6

About tert-butyl N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide

tert-butyl N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide (PubChem CID 111772387) has the molecular formula C17H35IN4O4S and a molecular weight of 518.46 g/mol. Its IUPAC name is tert-butyl N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide
PubChem CID111772387
Molecular FormulaC17H35IN4O4S
Molecular Weight518.46 g/mol
Exact Mass518.14
IUPAC Nametert-butyl N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide
SMILESCCC(CC)(CN/C(=N\C)NC1CCS(=O)(=O)C1)NC(=O)OC(C)(C)C.I
InChIInChI=1S/C17H34N4O4S.HI/c1-7-17(8-2,21-15(22)25-16(3,4)5)12-19-14(18-6)20-13-9-10-26(23,24)11-13;/h13H,7-12H2,1-6H3,(H,21,22)(H2,18,19,20);1H
InChIKeyUNJUYANLHRQEOL-UHFFFAOYSA-N
XLogP2.04
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 52.04
H-Bond Donors ≤ 53
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

tert-butyl N-[3-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111140721
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111140958
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111835068
1-(3-cyclopentylpropyl)-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141908
1-(1,1-dioxothiolan-3-yl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111141580
ethyl 7-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111143171
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine
CID 111141563
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111142009
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111141602
1-[2-(diethylamino)propyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141756
methyl 6-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111141634
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
CID 111756895

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide (CID 111772387) is tert-butyl N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide is CCC(CC)(CN/C(=N\C)NC1CCS(=O)(=O)C1)NC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide?
The InChIKey is UNJUYANLHRQEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O4S.HI/c1-7-17(8-2,21-15(22)25-16(3,4)5)12-19-14(18-6)20-13-9-10-26(23,24)11-13;/h13H,7-12H2,1-6H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of tert-butyl N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide?
tert-butyl N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide has a molecular weight of 518.46 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 111772387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).