N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-hydroxybenzamide

C17H28N4O2S — CID 111987239

IUPACN-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-hydroxybenzamide
SMILESCCN/C(=N\CC(C)(C)SC)NCCNC(=O)c1ccccc1O
InChIInChI=1S/C17H28N4O2S/c1-5-18-16(21-12-17(2,3)24-4)20-11-10-19-15(23)13-8-6-7-9-14(13)22/h6-9,22H,5,10-12H2,1-4H3,(H,19,23)(H2,18,20,21)
InChIKeyHHUYMBQIVXTGRR-UHFFFAOYSA-N
MW352.50 g/mol
LogP1.82
Rot. Bonds8

About N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-hydroxybenzamide

N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-hydroxybenzamide (PubChem CID 111987239) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-hydroxybenzamide
PubChem CID111987239
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC NameN-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-hydroxybenzamide
SMILESCCN/C(=N\CC(C)(C)SC)NCCNC(=O)c1ccccc1O
InChIInChI=1S/C17H28N4O2S/c1-5-18-16(21-12-17(2,3)24-4)20-11-10-19-15(23)13-8-6-7-9-14(13)22/h6-9,22H,5,10-12H2,1-4H3,(H,19,23)(H2,18,20,21)
InChIKeyHHUYMBQIVXTGRR-UHFFFAOYSA-N
XLogP1.82
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.82
H-Bond Donors ≤ 54
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'}

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Related Compounds

N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-2-hydroxybenzamide
CID 111150952
N-[2-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111179698
N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111610868
N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide
CID 111991367
N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111991366
N-[2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111182793
N-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111192093
N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 110997416
3-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111609393
N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 109417678
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide
CID 111989529
N-[2-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111980436

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-hydroxybenzamide?
The IUPAC name of N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-hydroxybenzamide (CID 111987239) is N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-hydroxybenzamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-hydroxybenzamide is CCN/C(=N\CC(C)(C)SC)NCCNC(=O)c1ccccc1O.
What is the InChIKey of N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-hydroxybenzamide?
The InChIKey is HHUYMBQIVXTGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-5-18-16(21-12-17(2,3)24-4)20-11-10-19-15(23)13-8-6-7-9-14(13)22/h6-9,22H,5,10-12H2,1-4H3,(H,19,23)(H2,18,20,21).
What are the key properties of N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-hydroxybenzamide?
N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-hydroxybenzamide has a molecular weight of 352.50 g/mol, XLogP of 1.82, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-hydroxybenzamide is sourced from PubChem (CID 111987239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).