N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide

C13H27IN4O3S — CID 111143037

IUPACN-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C(C)C)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C13H26N4O3S.HI/c1-4-14-13(16-7-6-15-12(18)10(2)3)17-11-5-8-21(19,20)9-11;/h10-11H,4-9H2,1-3H3,(H,15,18)(H2,14,16,17);1H
InChIKeyVWNUJDPVKQJJOP-UHFFFAOYSA-N
MW446.36 g/mol
LogP0.12
Rot. Bonds6

About N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide

N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide (PubChem CID 111143037) has the molecular formula C13H27IN4O3S and a molecular weight of 446.36 g/mol. Its IUPAC name is N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
PubChem CID111143037
Molecular FormulaC13H27IN4O3S
Molecular Weight446.36 g/mol
Exact Mass446.08
IUPAC NameN-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C(C)C)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C13H26N4O3S.HI/c1-4-14-13(16-7-6-15-12(18)10(2)3)17-11-5-8-21(19,20)9-11;/h10-11H,4-9H2,1-3H3,(H,15,18)(H2,14,16,17);1H
InChIKeyVWNUJDPVKQJJOP-UHFFFAOYSA-N
XLogP0.12
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 50.12
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

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine
CID 111143342
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622
2-(4,4-dimethylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111772379
N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111142070
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111142358
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 111141576
methyl 5-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111143203
tert-butyl N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109391477
N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide
CID 111143344
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]guanidine
CID 111141947
2-(4-cyclopentylbutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792455
N-cyclohexyl-2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111141508

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide (CID 111143037) is N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide is CCN/C(=N\CCNC(=O)C(C)C)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?
The InChIKey is VWNUJDPVKQJJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3S.HI/c1-4-14-13(16-7-6-15-12(18)10(2)3)17-11-5-8-21(19,20)9-11;/h10-11H,4-9H2,1-3H3,(H,15,18)(H2,14,16,17);1H.
What are the key properties of N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?
N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide has a molecular weight of 446.36 g/mol, XLogP of 0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide is sourced from PubChem (CID 111143037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).