2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide

C19H27ClN6OS — CID 111842810

IUPAC2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCCn1cccn1)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C19H27ClN6OS/c1-25(2)18(27)15-23-19(21-9-3-12-26-13-4-10-24-26)22-11-14-28-17-7-5-16(20)6-8-17/h4-8,10,13H,3,9,11-12,14-15H2,1-2H3,(H2,21,22,23)
InChIKeyZCZNELFHYMRFIV-UHFFFAOYSA-N
MW422.99 g/mol
LogP2.34
Rot. Bonds10

About 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111842810) has the molecular formula C19H27ClN6OS and a molecular weight of 422.99 g/mol. Its IUPAC name is 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID111842810
Molecular FormulaC19H27ClN6OS
Molecular Weight422.99 g/mol
Exact Mass422.17
IUPAC Name2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCCn1cccn1)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C19H27ClN6OS/c1-25(2)18(27)15-23-19(21-9-3-12-26-13-4-10-24-26)22-11-14-28-17-7-5-16(20)6-8-17/h4-8,10,13H,3,9,11-12,14-15H2,1-2H3,(H2,21,22,23)
InChIKeyZCZNELFHYMRFIV-UHFFFAOYSA-N
XLogP2.34
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.99
LogP ≤ 52.34
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'}

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Related Compounds

2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111363877
2-[[(3-ethoxypropylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111365777
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide
CID 111365781
N,N-dimethyl-2-[[(pentylamino)-(2-phenylsulfanylethylamino)methylidene]amino]acetamide
CID 111765955
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111763983
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[[1-(2-methoxyethyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034502
2-[[(2-ethylhexylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365194
4-[(4-chlorophenyl)sulfanylmethyl]-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37393942
2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111999842
3-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111372132
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047625
2-[[[(1-benzylpiperidin-4-yl)amino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365778

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide (CID 111842810) is 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(\NCCCn1cccn1)NCCSc1ccc(Cl)cc1.
What is the InChIKey of 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is ZCZNELFHYMRFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN6OS/c1-25(2)18(27)15-23-19(21-9-3-12-26-13-4-10-24-26)22-11-14-28-17-7-5-16(20)6-8-17/h4-8,10,13H,3,9,11-12,14-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 422.99 g/mol, XLogP of 2.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111842810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).