N-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide

C16H30IN5OS — CID 111533482

IUPACN-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESCCN/C(=N\CCc1ncc(CC)s1)NCCNC(=O)C(C)C.I
InChIInChI=1S/C16H29N5OS.HI/c1-5-13-11-21-14(23-13)7-8-19-16(17-6-2)20-10-9-18-15(22)12(3)4;/h11-12H,5-10H2,1-4H3,(H,18,22)(H2,17,19,20);1H
InChIKeyXEFBCBHSTQYCEW-UHFFFAOYSA-N
MW467.42 g/mol
LogP2.19
Rot. Bonds9

About N-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide

N-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide (PubChem CID 111533482) has the molecular formula C16H30IN5OS and a molecular weight of 467.42 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
PubChem CID111533482
Molecular FormulaC16H30IN5OS
Molecular Weight467.42 g/mol
Exact Mass467.12
IUPAC NameN-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESCCN/C(=N\CCc1ncc(CC)s1)NCCNC(=O)C(C)C.I
InChIInChI=1S/C16H29N5OS.HI/c1-5-13-11-21-14(23-13)7-8-19-16(17-6-2)20-10-9-18-15(22)12(3)4;/h11-12H,5-10H2,1-4H3,(H,18,22)(H2,17,19,20);1H
InChIKeyXEFBCBHSTQYCEW-UHFFFAOYSA-N
XLogP2.19
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 52.19
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-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111531497
N-[4-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111533382
N-ethyl-2-[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111531806
1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylethyl)guanidine
CID 111510580
1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111981898
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(2-methylpropyl)guanidine
CID 111511673
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111533417
1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111532000
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111532777
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(3-methylsulfonylpropyl)guanidine
CID 111531261
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111531292
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111532902

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide (CID 111533482) is N-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide is CCN/C(=N\CCc1ncc(CC)s1)NCCNC(=O)C(C)C.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
The InChIKey is XEFBCBHSTQYCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5OS.HI/c1-5-13-11-21-14(23-13)7-8-19-16(17-6-2)20-10-9-18-15(22)12(3)4;/h11-12H,5-10H2,1-4H3,(H,18,22)(H2,17,19,20);1H.
What are the key properties of N-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
N-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide has a molecular weight of 467.42 g/mol, XLogP of 2.19, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide is sourced from PubChem (CID 111533482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).