2-[[butylamino-(thian-3-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C14H29IN4OS — CID 110042602

IUPAC2-[[butylamino-(thian-3-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\CC(=O)N(C)C)NC1CCCSC1.I
InChIInChI=1S/C14H28N4OS.HI/c1-4-5-8-15-14(16-10-13(19)18(2)3)17-12-7-6-9-20-11-12;/h12H,4-11H2,1-3H3,(H2,15,16,17);1H
InChIKeyQLFIMZYRUZTYFO-UHFFFAOYSA-N
MW428.38 g/mol
LogP1.92
Rot. Bonds6

About 2-[[butylamino-(thian-3-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[butylamino-(thian-3-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110042602) has the molecular formula C14H29IN4OS and a molecular weight of 428.38 g/mol. Its IUPAC name is 2-[[butylamino-(thian-3-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[butylamino-(thian-3-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110042602
Molecular FormulaC14H29IN4OS
Molecular Weight428.38 g/mol
Exact Mass428.11
IUPAC Name2-[[butylamino-(thian-3-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\CC(=O)N(C)C)NC1CCCSC1.I
InChIInChI=1S/C14H28N4OS.HI/c1-4-5-8-15-14(16-10-13(19)18(2)3)17-12-7-6-9-20-11-12;/h12H,4-11H2,1-3H3,(H2,15,16,17);1H
InChIKeyQLFIMZYRUZTYFO-UHFFFAOYSA-N
XLogP1.92
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-phenylethylamino)-(thian-3-ylamino)methylidene]amino]acetamide;hydroiodide
CID 110042616
2-[[(cyclohexylamino)-(pentylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111128977
2-[[(3-butoxypropylamino)-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111841524
N,N-dimethyl-2-[[(thian-3-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110042640
N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-(thian-3-ylamino)methylidene]amino]acetamide
CID 110042657
2-[[butylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111019180
2-[[butylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110042558
2-[[(cyclopentylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110035895
2-[[(cyclopentylamino)-(4-ethoxybutylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111842506
2-[[butylamino-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111365555
2-[[butylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039589
2-[[butylamino(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111150712

Frequently Asked Questions

What is the IUPAC name of 2-[[butylamino-(thian-3-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[butylamino-(thian-3-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110042602) is 2-[[butylamino-(thian-3-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[butylamino-(thian-3-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[butylamino-(thian-3-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCCCN/C(=N\CC(=O)N(C)C)NC1CCCSC1.I.
What is the InChIKey of 2-[[butylamino-(thian-3-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is QLFIMZYRUZTYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4OS.HI/c1-4-5-8-15-14(16-10-13(19)18(2)3)17-12-7-6-9-20-11-12;/h12H,4-11H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 2-[[butylamino-(thian-3-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[butylamino-(thian-3-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 428.38 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butylamino-(thian-3-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110042602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).