O-methyl N-[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl]-N-aminocarbamothioate;hydroiodide

C17H23IN4O2S2 — CID 87596945

IUPACO-methyl N-[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl]-N-aminocarbamothioate;hydroiodide
SMILESCOC(=S)N(N)CCc1ccc(CCc2csc(NC(C)=O)n2)cc1.I
InChIInChI=1S/C17H22N4O2S2.HI/c1-12(22)19-16-20-15(11-25-16)8-7-13-3-5-14(6-4-13)9-10-21(18)17(24)23-2;/h3-6,11H,7-10,18H2,1-2H3,(H,19,20,22);1H
InChIKeySZEBZWXGSBUTBL-UHFFFAOYSA-N
MW506.44 g/mol
LogP3.15
Rot. Bonds7

About O-methyl N-[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl]-N-aminocarbamothioate;hydroiodide

O-methyl N-[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl]-N-aminocarbamothioate;hydroiodide (PubChem CID 87596945) has the molecular formula C17H23IN4O2S2 and a molecular weight of 506.44 g/mol. Its IUPAC name is O-methyl N-[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl]-N-aminocarbamothioate;hydroiodide.

Molecular Properties

Compound NameO-methyl N-[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl]-N-aminocarbamothioate;hydroiodide
PubChem CID87596945
Molecular FormulaC17H23IN4O2S2
Molecular Weight506.44 g/mol
Exact Mass506.03
IUPAC NameO-methyl N-[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl]-N-aminocarbamothioate;hydroiodide
SMILESCOC(=S)N(N)CCc1ccc(CCc2csc(NC(C)=O)n2)cc1.I
InChIInChI=1S/C17H22N4O2S2.HI/c1-12(22)19-16-20-15(11-25-16)8-7-13-3-5-14(6-4-13)9-10-21(18)17(24)23-2;/h3-6,11H,7-10,18H2,1-2H3,(H,19,20,22);1H
InChIKeySZEBZWXGSBUTBL-UHFFFAOYSA-N
XLogP3.15
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.44
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[4-[2-[amino(carbamoyl)amino]ethyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87182634
[[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl-(2,2-dimethoxyethyl)amino]-(carboxyamino)methyl]carbamic acid
CID 87741931
N-[4-[2-[4-[[amino(dimethylamino)methylidene]amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 71525142
N-[4-[2-[4-(2,2,3,4,4-pentamethylpentan-3-yl)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 173162018
N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 173210099
N-[4-[2-[4-(2-hydrazinylideneethylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87797084
methyl 3-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]propanoate
CID 86617829
2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]-N-(1H-imidazol-2-yl)acetamide
CID 59650859
N-[4-[2-[4-[2-(aminohydrazinylidene)ethylamino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87985696
N-[4-[2-[4-[2-(diaminomethylideneamino)ethylamino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 59004582
N-[4-(2-thiophen-2-ylethyl)-1,3-thiazol-2-yl]acetamide
CID 154216694
2-[5-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]thiophen-2-yl]ethyl carbamate
CID 87791564

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl]-N-aminocarbamothioate;hydroiodide?
The IUPAC name of O-methyl N-[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl]-N-aminocarbamothioate;hydroiodide (CID 87596945) is O-methyl N-[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl]-N-aminocarbamothioate;hydroiodide.
What is the SMILES notation for O-methyl N-[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl]-N-aminocarbamothioate;hydroiodide?
The canonical SMILES for O-methyl N-[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl]-N-aminocarbamothioate;hydroiodide is COC(=S)N(N)CCc1ccc(CCc2csc(NC(C)=O)n2)cc1.I.
What is the InChIKey of O-methyl N-[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl]-N-aminocarbamothioate;hydroiodide?
The InChIKey is SZEBZWXGSBUTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S2.HI/c1-12(22)19-16-20-15(11-25-16)8-7-13-3-5-14(6-4-13)9-10-21(18)17(24)23-2;/h3-6,11H,7-10,18H2,1-2H3,(H,19,20,22);1H.
What are the key properties of O-methyl N-[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl]-N-aminocarbamothioate;hydroiodide?
O-methyl N-[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl]-N-aminocarbamothioate;hydroiodide has a molecular weight of 506.44 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl]-N-aminocarbamothioate;hydroiodide is sourced from PubChem (CID 87596945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).