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

C15H25IN4OS — CID 111628647

IUPAC2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
SMILESC/N=C(\NCCCCSC)NCC(=O)Nc1ccccc1.I
InChIInChI=1S/C15H24N4OS.HI/c1-16-15(17-10-6-7-11-21-2)18-12-14(20)19-13-8-4-3-5-9-13;/h3-5,8-9H,6-7,10-12H2,1-2H3,(H,19,20)(H2,16,17,18);1H
InChIKeyXZIJAYBPZUZTAU-UHFFFAOYSA-N
MW436.36 g/mol
LogP2.55
Rot. Bonds8

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

2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide (PubChem CID 111628647) has the molecular formula C15H25IN4OS and a molecular weight of 436.36 g/mol. Its IUPAC name is 2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
PubChem CID111628647
Molecular FormulaC15H25IN4OS
Molecular Weight436.36 g/mol
Exact Mass436.08
IUPAC Name2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
SMILESC/N=C(\NCCCCSC)NCC(=O)Nc1ccccc1.I
InChIInChI=1S/C15H24N4OS.HI/c1-16-15(17-10-6-7-11-21-2)18-12-14(20)19-13-8-4-3-5-9-13;/h3-5,8-9H,6-7,10-12H2,1-2H3,(H,19,20)(H2,16,17,18);1H
InChIKeyXZIJAYBPZUZTAU-UHFFFAOYSA-N
XLogP2.55
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 52.55
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

2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]-N-phenylacetamide
CID 111942475
N-benzyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111626391
1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626015
N-[4-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111629421
2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111001348
2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111179524
1-(3-anilinopropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343872
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111628299
N-[3-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111626250
5-methylsulfanyl-N-phenylpentanamide
CID 57105237
2-methyl-1-[4-(N-methylanilino)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627777
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628294

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide (CID 111628647) is 2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide is C/N=C(\NCCCCSC)NCC(=O)Nc1ccccc1.I.
What is the InChIKey of 2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide?
The InChIKey is XZIJAYBPZUZTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4OS.HI/c1-16-15(17-10-6-7-11-21-2)18-12-14(20)19-13-8-4-3-5-9-13;/h3-5,8-9H,6-7,10-12H2,1-2H3,(H,19,20)(H2,16,17,18);1H.
What are the key properties of 2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide?
2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide has a molecular weight of 436.36 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide is sourced from PubChem (CID 111628647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).