N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

C13H27IN4OS — CID 111627763

IUPACN-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESC/N=C(\NCCCCSC)NCCNC(=O)C1CC1.I
InChIInChI=1S/C13H26N4OS.HI/c1-14-13(16-7-3-4-10-19-2)17-9-8-15-12(18)11-5-6-11;/h11H,3-10H2,1-2H3,(H,15,18)(H2,14,16,17);1H
InChIKeyAHRVMOSDEYKKRJ-UHFFFAOYSA-N
MW414.36 g/mol
LogP1.44
Rot. Bonds9

About N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (PubChem CID 111627763) has the molecular formula C13H27IN4OS and a molecular weight of 414.36 g/mol. Its IUPAC name is N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
PubChem CID111627763
Molecular FormulaC13H27IN4OS
Molecular Weight414.36 g/mol
Exact Mass414.10
IUPAC NameN-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESC/N=C(\NCCCCSC)NCCNC(=O)C1CC1.I
InChIInChI=1S/C13H26N4OS.HI/c1-14-13(16-7-3-4-10-19-2)17-9-8-15-12(18)11-5-6-11;/h11H,3-10H2,1-2H3,(H,15,18)(H2,14,16,17);1H
InChIKeyAHRVMOSDEYKKRJ-UHFFFAOYSA-N
XLogP1.44
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-(cyclopropylmethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626099
2-cyclopentyl-N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]acetamide
CID 111628308
N-[2-[(N-ethyl-N'-methylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide
CID 111927159
N-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927132
N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111239506
1-(3-cyclopentylpropyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626175
N-(6-methylsulfanylhexyl)piperidine-4-carboxamide
CID 114125387
N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111406361
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626721
tert-butyl N-[3-[[N-[2-(cyclopropanecarbonylamino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886359
N-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 110940168
N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111999419

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The IUPAC name of N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (CID 111627763) is N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is C/N=C(\NCCCCSC)NCCNC(=O)C1CC1.I.
What is the InChIKey of N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The InChIKey is AHRVMOSDEYKKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4OS.HI/c1-14-13(16-7-3-4-10-19-2)17-9-8-15-12(18)11-5-6-11;/h11H,3-10H2,1-2H3,(H,15,18)(H2,14,16,17);1H.
What are the key properties of N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide has a molecular weight of 414.36 g/mol, XLogP of 1.44, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is sourced from PubChem (CID 111627763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).