N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]acetamide;hydroiodide

C19H28IN5OS2 — CID 110036742

IUPACN,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]acetamide;hydroiodide
SMILESCC(CN/C(=N\CC(=O)N(C)C)NCCSc1ccccc1)c1nccs1.I
InChIInChI=1S/C19H27N5OS2.HI/c1-15(18-20-9-12-27-18)13-22-19(23-14-17(25)24(2)3)21-10-11-26-16-7-5-4-6-8-16;/h4-9,12,15H,10-11,13-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyQETABSKALPRMQE-UHFFFAOYSA-N
MW533.51 g/mol
LogP3.28
Rot. Bonds9

About N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]acetamide;hydroiodide (PubChem CID 110036742) has the molecular formula C19H28IN5OS2 and a molecular weight of 533.51 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]acetamide;hydroiodide
PubChem CID110036742
Molecular FormulaC19H28IN5OS2
Molecular Weight533.51 g/mol
Exact Mass533.08
IUPAC NameN,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]acetamide;hydroiodide
SMILESCC(CN/C(=N\CC(=O)N(C)C)NCCSc1ccccc1)c1nccs1.I
InChIInChI=1S/C19H27N5OS2.HI/c1-15(18-20-9-12-27-18)13-22-19(23-14-17(25)24(2)3)21-10-11-26-16-7-5-4-6-8-16;/h4-9,12,15H,10-11,13-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyQETABSKALPRMQE-UHFFFAOYSA-N
XLogP3.28
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.51
LogP ≤ 53.28
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-[[(2-methylsulfanylethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]acetamide
CID 110036291
2-[[(2-methoxyethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110037211
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-(propan-2-ylamino)methylidene]amino]acetamide
CID 111751683
2-[[(tert-butylamino)-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111493725
N,N-dimethyl-2-[[(pentylamino)-(2-phenylsulfanylethylamino)methylidene]amino]acetamide
CID 111765955
N,N-dimethyl-2-[[[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110050141
2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037214
2-[[[5-(diethylamino)pentan-2-ylamino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111761202
2-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111842330
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[(4-propan-2-yloxycyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 110048786
2-[[butylamino-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111496178
2-[[butylamino-[2-(5-methyl-1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034810

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]acetamide;hydroiodide (CID 110036742) is N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]acetamide;hydroiodide is CC(CN/C(=N\CC(=O)N(C)C)NCCSc1ccccc1)c1nccs1.I.
What is the InChIKey of N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is QETABSKALPRMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS2.HI/c1-15(18-20-9-12-27-18)13-22-19(23-14-17(25)24(2)3)21-10-11-26-16-7-5-4-6-8-16;/h4-9,12,15H,10-11,13-14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 533.51 g/mol, XLogP of 3.28, 9 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-phenylsulfanylethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110036742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).