N-[2-[[[(2-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide

C18H25ClIN5OS — CID 111295056

IUPACN-[2-[[[(2-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1scnc1C)N(C)Cc1ccccc1Cl.I
InChIInChI=1S/C18H24ClN5OS.HI/c1-4-20-18(24(3)11-14-7-5-6-8-15(14)19)22-10-9-21-17(25)16-13(2)23-12-26-16;/h5-8,12H,4,9-11H2,1-3H3,(H,20,22)(H,21,25);1H
InChIKeyHECMAPHUDQKCDI-UHFFFAOYSA-N
MW521.86 g/mol
LogP3.55
Rot. Bonds7

About N-[2-[[[(2-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide

N-[2-[[[(2-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide (PubChem CID 111295056) has the molecular formula C18H25ClIN5OS and a molecular weight of 521.86 g/mol. Its IUPAC name is N-[2-[[[(2-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[[(2-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
PubChem CID111295056
Molecular FormulaC18H25ClIN5OS
Molecular Weight521.86 g/mol
Exact Mass521.05
IUPAC NameN-[2-[[[(2-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1scnc1C)N(C)Cc1ccccc1Cl.I
InChIInChI=1S/C18H24ClN5OS.HI/c1-4-20-18(24(3)11-14-7-5-6-8-15(14)19)22-10-9-21-17(25)16-13(2)23-12-26-16;/h5-8,12H,4,9-11H2,1-3H3,(H,20,22)(H,21,25);1H
InChIKeyHECMAPHUDQKCDI-UHFFFAOYSA-N
XLogP3.55
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.86
LogP ≤ 53.55
H-Bond Donors ≤ 52
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

N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111882722
N-[2-[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111300159
2-chloro-N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide
CID 111281922
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111294490
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(2-chlorophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111294910
N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide
CID 111282192
N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 110992084
N-[2-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]ethyl]-4-hydroxybenzamide
CID 111286741
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111294359
3-[[[(2-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide
CID 111294807
N-[2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111299283
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111294917

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[(2-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?
The IUPAC name of N-[2-[[[(2-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide (CID 111295056) is N-[2-[[[(2-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[[(2-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?
The canonical SMILES for N-[2-[[[(2-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide is CCN/C(=N\CCNC(=O)c1scnc1C)N(C)Cc1ccccc1Cl.I.
What is the InChIKey of N-[2-[[[(2-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?
The InChIKey is HECMAPHUDQKCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5OS.HI/c1-4-20-18(24(3)11-14-7-5-6-8-15(14)19)22-10-9-21-17(25)16-13(2)23-12-26-16;/h5-8,12H,4,9-11H2,1-3H3,(H,20,22)(H,21,25);1H.
What are the key properties of N-[2-[[[(2-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide?
N-[2-[[[(2-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide has a molecular weight of 521.86 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[(2-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide is sourced from PubChem (CID 111295056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).