N-[3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide

C15H27IN4OS2 — CID 111629083

IUPACN-[3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
SMILESC/N=C(\NCCCCSC)NCCCNC(=O)c1cccs1.I
InChIInChI=1S/C15H26N4OS2.HI/c1-16-15(18-8-3-4-11-21-2)19-10-6-9-17-14(20)13-7-5-12-22-13;/h5,7,12H,3-4,6,8-11H2,1-2H3,(H,17,20)(H2,16,18,19);1H
InChIKeyXGGIQBLFZLWABP-UHFFFAOYSA-N
MW470.45 g/mol
LogP2.79
Rot. Bonds10

About N-[3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide

N-[3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide (PubChem CID 111629083) has the molecular formula C15H27IN4OS2 and a molecular weight of 470.45 g/mol. Its IUPAC name is N-[3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
PubChem CID111629083
Molecular FormulaC15H27IN4OS2
Molecular Weight470.45 g/mol
Exact Mass470.07
IUPAC NameN-[3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
SMILESC/N=C(\NCCCCSC)NCCCNC(=O)c1cccs1.I
InChIInChI=1S/C15H26N4OS2.HI/c1-16-15(18-8-3-4-11-21-2)19-10-6-9-17-14(20)13-7-5-12-22-13;/h5,7,12H,3-4,6,8-11H2,1-2H3,(H,17,20)(H2,16,18,19);1H
InChIKeyXGGIQBLFZLWABP-UHFFFAOYSA-N
XLogP2.79
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 52.79
H-Bond Donors ≤ 53
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

N-[3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propyl]thiophene-2-carboxamide
CID 111161643
N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 109473956
N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 110941288
N-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111257915
N-[3-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111942759
N-[3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111635787
N-[3-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111946593
N-[3-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111876536
N-[3-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111711080
N-[3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111191880
N-[3-[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111524781
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626065

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide (CID 111629083) is N-[3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide is C/N=C(\NCCCCSC)NCCCNC(=O)c1cccs1.I.
What is the InChIKey of N-[3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The InChIKey is XGGIQBLFZLWABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4OS2.HI/c1-16-15(18-8-3-4-11-21-2)19-10-6-9-17-14(20)13-7-5-12-22-13;/h5,7,12H,3-4,6,8-11H2,1-2H3,(H,17,20)(H2,16,18,19);1H.
What are the key properties of N-[3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
N-[3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide has a molecular weight of 470.45 g/mol, XLogP of 2.79, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide is sourced from PubChem (CID 111629083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).