1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide

C16H23IN6O2S — CID 111522149

IUPAC1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C)s1)NCCNc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C16H22N6O2S.HI/c1-3-17-16(21-11-15-20-10-12(2)25-15)19-9-8-18-13-4-6-14(7-5-13)22(23)24;/h4-7,10,18H,3,8-9,11H2,1-2H3,(H2,17,19,21);1H
InChIKeyJMBBDKYYPQNWLK-UHFFFAOYSA-N
MW490.37 g/mol
LogP3.14
Rot. Bonds8

About 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide

1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide (PubChem CID 111522149) has the molecular formula C16H23IN6O2S and a molecular weight of 490.37 g/mol. Its IUPAC name is 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
PubChem CID111522149
Molecular FormulaC16H23IN6O2S
Molecular Weight490.37 g/mol
Exact Mass490.06
IUPAC Name1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C)s1)NCCNc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C16H22N6O2S.HI/c1-3-17-16(21-11-15-20-10-12(2)25-15)19-9-8-18-13-4-6-14(7-5-13)22(23)24;/h4-7,10,18H,3,8-9,11H2,1-2H3,(H2,17,19,21);1H
InChIKeyJMBBDKYYPQNWLK-UHFFFAOYSA-N
XLogP3.14
TPSA104.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.37
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,3-dimethylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111523786
1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523374
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111216540
methyl 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111525321
N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide
CID 111524590
N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111524555
N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111524287
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111512219
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111716019
3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111524300
1-[2-[benzyl(methyl)amino]ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522453
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111525371

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide (CID 111522149) is 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(C)s1)NCCNc1ccc([N+](=O)[O-])cc1.I.
What is the InChIKey of 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?
The InChIKey is JMBBDKYYPQNWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2S.HI/c1-3-17-16(21-11-15-20-10-12(2)25-15)19-9-8-18-13-4-6-14(7-5-13)22(23)24;/h4-7,10,18H,3,8-9,11H2,1-2H3,(H2,17,19,21);1H.
What are the key properties of 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide has a molecular weight of 490.37 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111522149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).