tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide

C17H35IN4O2S — CID 111627021

IUPACtert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCCSC)NCCN(C(=O)OC(C)(C)C)C1CC1.I
InChIInChI=1S/C17H34N4O2S.HI/c1-17(2,3)23-16(22)21(14-8-9-14)12-11-20-15(18-4)19-10-6-7-13-24-5;/h14H,6-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyIEVVVYVZTJZRKG-UHFFFAOYSA-N
MW486.46 g/mol
LogP3.31
Rot. Bonds9

About tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111627021) has the molecular formula C17H35IN4O2S and a molecular weight of 486.46 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111627021
Molecular FormulaC17H35IN4O2S
Molecular Weight486.46 g/mol
Exact Mass486.15
IUPAC Nametert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCCSC)NCCN(C(=O)OC(C)(C)C)C1CC1.I
InChIInChI=1S/C17H34N4O2S.HI/c1-17(2,3)23-16(22)21(14-8-9-14)12-11-20-15(18-4)19-10-6-7-13-24-5;/h14H,6-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyIEVVVYVZTJZRKG-UHFFFAOYSA-N
XLogP3.31
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

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tert-butyl N-cyclopropyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate
CID 107246302
tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]ethyl]carbamate
CID 111002179
tert-butyl N-cyclopropyl-N-[2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111278646
1-(cyclopropylmethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
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tert-butyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
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tert-butyl N-cycloheptyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate
CID 107251907
tert-butyl N-cyclopropyl-N-[2-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111875258
tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 110970222
N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111627763
tert-butyl 4-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111626283
tert-butyl N-cyclopropyl-N-[2-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111627021) is tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(\NCCCCSC)NCCN(C(=O)OC(C)(C)C)C1CC1.I.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is IEVVVYVZTJZRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2S.HI/c1-17(2,3)23-16(22)21(14-8-9-14)12-11-20-15(18-4)19-10-6-7-13-24-5;/h14H,6-13H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 486.46 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111627021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).