ethyl N-[1-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide

C17H37IN4O2S — CID 111628637

IUPACethyl N-[1-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(CC(C)C)NC(=O)OCC)NCCCCSC.I
InChIInChI=1S/C17H36N4O2S.HI/c1-6-18-16(19-10-8-9-11-24-5)20-13-15(12-14(3)4)21-17(22)23-7-2;/h14-15H,6-13H2,1-5H3,(H,21,22)(H2,18,19,20);1H
InChIKeyCAUBVBGOHUFARS-UHFFFAOYSA-N
MW488.48 g/mol
LogP3.46
Rot. Bonds12

About ethyl N-[1-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide

ethyl N-[1-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide (PubChem CID 111628637) has the molecular formula C17H37IN4O2S and a molecular weight of 488.48 g/mol. Its IUPAC name is ethyl N-[1-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nameethyl N-[1-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
PubChem CID111628637
Molecular FormulaC17H37IN4O2S
Molecular Weight488.48 g/mol
Exact Mass488.17
IUPAC Nameethyl N-[1-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(CC(C)C)NC(=O)OCC)NCCCCSC.I
InChIInChI=1S/C17H36N4O2S.HI/c1-6-18-16(19-10-8-9-11-24-5)20-13-15(12-14(3)4)21-17(22)23-7-2;/h14-15H,6-13H2,1-5H3,(H,21,22)(H2,18,19,20);1H
InChIKeyCAUBVBGOHUFARS-UHFFFAOYSA-N
XLogP3.46
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 53.46
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'}

Analyze ethyl N-[1-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-[1-[[ethylamino(propylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111228612
ethyl N-[1-[[ethylamino-(3-methoxypropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 110976196
ethyl N-[1-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
CID 111946207
ethyl N-[1-[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
CID 111928394
ethyl N-[1-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
CID 111237963
ethyl N-[1-[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111963608
1-ethyl-2-(2-ethylbutyl)-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111987490
ethyl N-[1-(diaminomethylideneamino)-4-methylpentan-2-yl]carbamate
CID 110927322
ethyl N-[1-[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111263028
ethyl N-[1-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 110956517
ethyl 7-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111714663
ethyl 7-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111180716

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
The IUPAC name of ethyl N-[1-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide (CID 111628637) is ethyl N-[1-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide.
What is the SMILES notation for ethyl N-[1-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
The canonical SMILES for ethyl N-[1-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide is CCN/C(=N\CC(CC(C)C)NC(=O)OCC)NCCCCSC.I.
What is the InChIKey of ethyl N-[1-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
The InChIKey is CAUBVBGOHUFARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O2S.HI/c1-6-18-16(19-10-8-9-11-24-5)20-13-15(12-14(3)4)21-17(22)23-7-2;/h14-15H,6-13H2,1-5H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of ethyl N-[1-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
ethyl N-[1-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide has a molecular weight of 488.48 g/mol, XLogP of 3.46, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide is sourced from PubChem (CID 111628637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).