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

C16H25IN4O4S — CID 111142070

IUPACN-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccccc1O)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C16H24N4O4S.HI/c1-2-17-16(20-12-7-10-25(23,24)11-12)19-9-8-18-15(22)13-5-3-4-6-14(13)21;/h3-6,12,21H,2,7-11H2,1H3,(H,18,22)(H2,17,19,20);1H
InChIKeyDEJDFVQVBUKMCA-UHFFFAOYSA-N
MW496.37 g/mol
LogP0.48
Rot. Bonds6

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

N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide (PubChem CID 111142070) has the molecular formula C16H25IN4O4S and a molecular weight of 496.37 g/mol. Its IUPAC name is N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
PubChem CID111142070
Molecular FormulaC16H25IN4O4S
Molecular Weight496.37 g/mol
Exact Mass496.06
IUPAC NameN-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccccc1O)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C16H24N4O4S.HI/c1-2-17-16(20-12-7-10-25(23,24)11-12)19-9-8-18-15(22)13-5-3-4-6-14(13)21;/h3-6,12,21H,2,7-11H2,1H3,(H,18,22)(H2,17,19,20);1H
InChIKeyDEJDFVQVBUKMCA-UHFFFAOYSA-N
XLogP0.48
TPSA119.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.37
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide
CID 111143344
N-[2-[[ethylamino-[(1-phenylpiperidin-4-yl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111993822
N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111143037
N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111994192
N-[2-[[ethylamino-[(1-pyridin-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111993344
N-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]benzamide;hydroiodide
CID 110988293
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111141123
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111141038
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide
CID 109440895
N-[2-[[ethylamino-[[1-(3-fluorophenyl)piperidin-4-yl]amino]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111994220
N-[2-[[ethylamino-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111995202
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111142768

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide?
The IUPAC name of N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide (CID 111142070) is N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide?
The canonical SMILES for N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide is CCN/C(=N\CCNC(=O)c1ccccc1O)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide?
The InChIKey is DEJDFVQVBUKMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4S.HI/c1-2-17-16(20-12-7-10-25(23,24)11-12)19-9-8-18-15(22)13-5-3-4-6-14(13)21;/h3-6,12,21H,2,7-11H2,1H3,(H,18,22)(H2,17,19,20);1H.
What are the key properties of N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide?
N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide has a molecular weight of 496.37 g/mol, XLogP of 0.48, 6 rotatable bonds, 4 hydrogen bond donors, and 5 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-hydroxybenzamide;hydroiodide is sourced from PubChem (CID 111142070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).