N,N-dimethyl-2-[[(4-methylsulfonylbutan-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide

C15H27IN4O3S2 — CID 110047647

IUPACN,N-dimethyl-2-[[(4-methylsulfonylbutan-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCC(CCS(C)(=O)=O)N/C(=N\CC(=O)N(C)C)NCc1cccs1.I
InChIInChI=1S/C15H26N4O3S2.HI/c1-12(7-9-24(4,21)22)18-15(17-11-14(20)19(2)3)16-10-13-6-5-8-23-13;/h5-6,8,12H,7,9-11H2,1-4H3,(H2,16,17,18);1H
InChIKeyBNQVDOJKOBAZPF-UHFFFAOYSA-N
MW502.44 g/mol
LogP1.31
Rot. Bonds8

About N,N-dimethyl-2-[[(4-methylsulfonylbutan-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(4-methylsulfonylbutan-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110047647) has the molecular formula C15H27IN4O3S2 and a molecular weight of 502.44 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(4-methylsulfonylbutan-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(4-methylsulfonylbutan-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110047647
Molecular FormulaC15H27IN4O3S2
Molecular Weight502.44 g/mol
Exact Mass502.06
IUPAC NameN,N-dimethyl-2-[[(4-methylsulfonylbutan-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCC(CCS(C)(=O)=O)N/C(=N\CC(=O)N(C)C)NCc1cccs1.I
InChIInChI=1S/C15H26N4O3S2.HI/c1-12(7-9-24(4,21)22)18-15(17-11-14(20)19(2)3)16-10-13-6-5-8-23-13;/h5-6,8,12H,7,9-11H2,1-4H3,(H2,16,17,18);1H
InChIKeyBNQVDOJKOBAZPF-UHFFFAOYSA-N
XLogP1.31
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[[[1-(oxolan-3-yloxy)propan-2-ylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110044736
2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111298256
2-[[(2-methoxyethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047649
N,N-dimethyl-2-[[(prop-2-enylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110982281
N,N-dimethyl-2-[[[(5-methylthiophen-2-yl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 111363793
2-[[[(1-cyclopropyl-2-methoxyethyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048733
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide
CID 110047628
2-[[[(3-ethoxy-4-methylpentyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111718228
2-[[[1-(3-fluoro-4-methylphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110045717
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide
CID 110047660
2-[[[(1-ethylcyclobutyl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043582
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047625

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(4-methylsulfonylbutan-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(4-methylsulfonylbutan-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (CID 110047647) is N,N-dimethyl-2-[[(4-methylsulfonylbutan-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(4-methylsulfonylbutan-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(4-methylsulfonylbutan-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is CC(CCS(C)(=O)=O)N/C(=N\CC(=O)N(C)C)NCc1cccs1.I.
What is the InChIKey of N,N-dimethyl-2-[[(4-methylsulfonylbutan-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is BNQVDOJKOBAZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3S2.HI/c1-12(7-9-24(4,21)22)18-15(17-11-14(20)19(2)3)16-10-13-6-5-8-23-13;/h5-6,8,12H,7,9-11H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of N,N-dimethyl-2-[[(4-methylsulfonylbutan-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(4-methylsulfonylbutan-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 1.31, 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-[[(4-methylsulfonylbutan-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110047647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).