N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide

C19H29IN6OS — CID 110042720

IUPACN,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
SMILESCSCCN/C(=N\CC(=O)N(C)C)NC(C)c1cccc(-n2cccn2)c1.I
InChIInChI=1S/C19H28N6OS.HI/c1-15(16-7-5-8-17(13-16)25-11-6-9-22-25)23-19(20-10-12-27-4)21-14-18(26)24(2)3;/h5-9,11,13,15H,10,12,14H2,1-4H3,(H2,20,21,23);1H
InChIKeyWBOHJBVMTQGNLF-UHFFFAOYSA-N
MW516.45 g/mol
LogP2.54
Rot. Bonds8

About N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide (PubChem CID 110042720) has the molecular formula C19H29IN6OS and a molecular weight of 516.45 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
PubChem CID110042720
Molecular FormulaC19H29IN6OS
Molecular Weight516.45 g/mol
Exact Mass516.12
IUPAC NameN,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
SMILESCSCCN/C(=N\CC(=O)N(C)C)NC(C)c1cccc(-n2cccn2)c1.I
InChIInChI=1S/C19H28N6OS.HI/c1-15(16-7-5-8-17(13-16)25-11-6-9-22-25)23-19(20-10-12-27-4)21-14-18(26)24(2)3;/h5-9,11,13,15H,10,12,14H2,1-4H3,(H2,20,21,23);1H
InChIKeyWBOHJBVMTQGNLF-UHFFFAOYSA-N
XLogP2.54
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.45
LogP ≤ 52.54
H-Bond Donors ≤ 52
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,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 110042682
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide
CID 110042683
N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide
CID 110042727
2-[[butylamino-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045544
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(propan-2-ylamino)methylidene]amino]acetamide;hydroiodide
CID 111751159
N-[1-(3-pyrazol-1-ylphenyl)ethyl]acetamide
CID 175743985
(2R)-2-methylsulfanyl-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]propanamide
CID 95933671
N,N-dimethyl-2-[[propylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]acetamide;hydroiodide
CID 110037972
N,N-dimethyl-2-[[(1-phenylethylamino)-(propylamino)methylidene]amino]acetamide
CID 111492430
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]acetamide
CID 110045555
N,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylethylamino)methylidene]amino]acetamide
CID 111492402
1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine
CID 109407453

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide (CID 110042720) is N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide is CSCCN/C(=N\CC(=O)N(C)C)NC(C)c1cccc(-n2cccn2)c1.I.
What is the InChIKey of N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is WBOHJBVMTQGNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6OS.HI/c1-15(16-7-5-8-17(13-16)25-11-6-9-22-25)23-19(20-10-12-27-4)21-14-18(26)24(2)3;/h5-9,11,13,15H,10,12,14H2,1-4H3,(H2,20,21,23);1H.
What are the key properties of N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 516.45 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110042720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).