2-[[butylamino-[2-(5-methyl-1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C16H30IN5OS — CID 110034810

IUPAC2-[[butylamino-[2-(5-methyl-1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\CC(=O)N(C)C)NCC(C)c1ncc(C)s1.I
InChIInChI=1S/C16H29N5OS.HI/c1-6-7-8-17-16(20-11-14(22)21(4)5)19-9-12(2)15-18-10-13(3)23-15;/h10,12H,6-9,11H2,1-5H3,(H2,17,19,20);1H
InChIKeyRVAQZUPJOZXDDF-UHFFFAOYSA-N
MW467.42 g/mol
LogP2.60
Rot. Bonds8

About 2-[[butylamino-[2-(5-methyl-1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[butylamino-[2-(5-methyl-1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110034810) has the molecular formula C16H30IN5OS and a molecular weight of 467.42 g/mol. Its IUPAC name is 2-[[butylamino-[2-(5-methyl-1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[butylamino-[2-(5-methyl-1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110034810
Molecular FormulaC16H30IN5OS
Molecular Weight467.42 g/mol
Exact Mass467.12
IUPAC Name2-[[butylamino-[2-(5-methyl-1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\CC(=O)N(C)C)NCC(C)c1ncc(C)s1.I
InChIInChI=1S/C16H29N5OS.HI/c1-6-7-8-17-16(20-11-14(22)21(4)5)19-9-12(2)15-18-10-13(3)23-15;/h10,12H,6-9,11H2,1-5H3,(H2,17,19,20);1H
InChIKeyRVAQZUPJOZXDDF-UHFFFAOYSA-N
XLogP2.60
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 52.60
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

2-[[[2-(furan-2-yl)ethylamino]-[2-(5-methyl-1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110052526
N,N-dimethyl-2-[[[2-(5-methyl-1,3-thiazol-2-yl)propylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110034820
2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[2-(5-methyl-1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034816
N,N-dimethyl-2-[[[2-(5-methyl-1,3-thiazol-2-yl)propylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide
CID 110034821
N,N-dimethyl-2-[[[2-(5-methyl-1,3-thiazol-2-yl)propylamino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide
CID 110035321
2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[2-(5-methyl-1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110034817
2-[[ethylamino-[2-(5-methyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111796881
2-[[butylamino-(4-methylpentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364190
2-[[butylamino(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111150712
2-[[(2-methoxyethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110037211
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]acetamide
CID 110036291
2-[[butylamino-[[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111966397

Frequently Asked Questions

What is the IUPAC name of 2-[[butylamino-[2-(5-methyl-1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[butylamino-[2-(5-methyl-1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110034810) is 2-[[butylamino-[2-(5-methyl-1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[butylamino-[2-(5-methyl-1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[butylamino-[2-(5-methyl-1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCCCN/C(=N\CC(=O)N(C)C)NCC(C)c1ncc(C)s1.I.
What is the InChIKey of 2-[[butylamino-[2-(5-methyl-1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is RVAQZUPJOZXDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5OS.HI/c1-6-7-8-17-16(20-11-14(22)21(4)5)19-9-12(2)15-18-10-13(3)23-15;/h10,12H,6-9,11H2,1-5H3,(H2,17,19,20);1H.
What are the key properties of 2-[[butylamino-[2-(5-methyl-1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[butylamino-[2-(5-methyl-1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 467.42 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butylamino-[2-(5-methyl-1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110034810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).