3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide

C17H29IN4OS — CID 111372688

IUPAC3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC(C)C)NCCSc1ccccc1.I
InChIInChI=1S/C17H28N4OS.HI/c1-4-18-17(19-11-10-16(22)21-14(2)3)20-12-13-23-15-8-6-5-7-9-15;/h5-9,14H,4,10-13H2,1-3H3,(H,21,22)(H2,18,19,20);1H
InChIKeyNVYBKGPPOXGRNU-UHFFFAOYSA-N
MW464.42 g/mol
LogP2.87
Rot. Bonds9

About 3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide

3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide (PubChem CID 111372688) has the molecular formula C17H29IN4OS and a molecular weight of 464.42 g/mol. Its IUPAC name is 3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
PubChem CID111372688
Molecular FormulaC17H29IN4OS
Molecular Weight464.42 g/mol
Exact Mass464.11
IUPAC Name3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC(C)C)NCCSc1ccccc1.I
InChIInChI=1S/C17H28N4OS.HI/c1-4-18-17(19-11-10-16(22)21-14(2)3)20-12-13-23-15-8-6-5-7-9-15;/h5-9,14H,4,10-13H2,1-3H3,(H,21,22)(H2,18,19,20);1H
InChIKeyNVYBKGPPOXGRNU-UHFFFAOYSA-N
XLogP2.87
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 52.87
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

N-[2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111373386
N,N-diethyl-3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]propanamide;hydroiodide
CID 111373562
1-ethyl-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373262
3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111402950
2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111373338
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372486
1-ethyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 71931073
2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111373339
3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111344168
N-[2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide
CID 111372663
1-ethyl-3-(2-phenylsulfanylethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111373729
3-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 111196626

Frequently Asked Questions

What is the IUPAC name of 3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide?
The IUPAC name of 3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide (CID 111372688) is 3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide?
The canonical SMILES for 3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide is CCN/C(=N\CCC(=O)NC(C)C)NCCSc1ccccc1.I.
What is the InChIKey of 3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide?
The InChIKey is NVYBKGPPOXGRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4OS.HI/c1-4-18-17(19-11-10-16(22)21-14(2)3)20-12-13-23-15-8-6-5-7-9-15;/h5-9,14H,4,10-13H2,1-3H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of 3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide?
3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide has a molecular weight of 464.42 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide is sourced from PubChem (CID 111372688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).