N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide

C15H25N5O3S2 — CID 111346205

IUPACN,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide
SMILESCSCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCC(=O)N(C)C
InChIInChI=1S/C15H25N5O3S2/c1-20(2)14(21)11-19-15(17-8-9-24-3)18-10-12-4-6-13(7-5-12)25(16,22)23/h4-7H,8-11H2,1-3H3,(H2,16,22,23)(H2,17,18,19)
InChIKeyUSJVJAISCYYUBS-UHFFFAOYSA-N
MW387.53 g/mol
LogP-0.18
Rot. Bonds8

About N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide

N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide (PubChem CID 111346205) has the molecular formula C15H25N5O3S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide
PubChem CID111346205
Molecular FormulaC15H25N5O3S2
Molecular Weight387.53 g/mol
Exact Mass387.14
IUPAC NameN,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide
SMILESCSCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCC(=O)N(C)C
InChIInChI=1S/C15H25N5O3S2/c1-20(2)14(21)11-19-15(17-8-9-24-3)18-10-12-4-6-13(7-5-12)25(16,22)23/h4-7H,8-11H2,1-3H3,(H2,16,22,23)(H2,17,18,19)
InChIKeyUSJVJAISCYYUBS-UHFFFAOYSA-N
XLogP-0.18
TPSA116.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N,N-dimethyl-2-[[N-pentyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111129287
N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 110978839
2-[[N-(2-methoxyethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110941873
2-[[N-hexyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111161313
N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 110978838
N,N-dimethyl-2-[[N-nonyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111365968
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111841910
2-[[N'-[(4-chlorophenyl)methyl]-N-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111131452
2-[[N-(3-butoxypropyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111240854
1-(2-methylsulfanylethyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 136922926
2-[[N-[(2,4-dimethylphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364903
2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364825

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide (CID 111346205) is N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide is CSCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCC(=O)N(C)C.
What is the InChIKey of N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide?
The InChIKey is USJVJAISCYYUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O3S2/c1-20(2)14(21)11-19-15(17-8-9-24-3)18-10-12-4-6-13(7-5-12)25(16,22)23/h4-7H,8-11H2,1-3H3,(H2,16,22,23)(H2,17,18,19).
What are the key properties of N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide?
N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide has a molecular weight of 387.53 g/mol, XLogP of -0.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111346205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).