2-[[(cyclopropylamino)-[(4-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C13H22IN5OS — CID 119116997

IUPAC2-[[(cyclopropylamino)-[(4-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCc1csc(CN/C(=N\CC(=O)N(C)C)NC2CC2)n1.I
InChIInChI=1S/C13H21N5OS.HI/c1-9-8-20-11(16-9)6-14-13(17-10-4-5-10)15-7-12(19)18(2)3;/h8,10H,4-7H2,1-3H3,(H2,14,15,17);1H
InChIKeyVSJAZDXMGUEMLN-UHFFFAOYSA-N
MW423.32 g/mol
LogP1.36
Rot. Bonds5

About 2-[[(cyclopropylamino)-[(4-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(cyclopropylamino)-[(4-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 119116997) has the molecular formula C13H22IN5OS and a molecular weight of 423.32 g/mol. Its IUPAC name is 2-[[(cyclopropylamino)-[(4-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(cyclopropylamino)-[(4-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID119116997
Molecular FormulaC13H22IN5OS
Molecular Weight423.32 g/mol
Exact Mass423.06
IUPAC Name2-[[(cyclopropylamino)-[(4-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCc1csc(CN/C(=N\CC(=O)N(C)C)NC2CC2)n1.I
InChIInChI=1S/C13H21N5OS.HI/c1-9-8-20-11(16-9)6-14-13(17-10-4-5-10)15-7-12(19)18(2)3;/h8,10H,4-7H2,1-3H3,(H2,14,15,17);1H
InChIKeyVSJAZDXMGUEMLN-UHFFFAOYSA-N
XLogP1.36
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.32
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-[[(cyclopropylamino)-[(4-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(cyclopropylamino)-[(4-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 119116997) is 2-[[(cyclopropylamino)-[(4-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(cyclopropylamino)-[(4-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(cyclopropylamino)-[(4-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is Cc1csc(CN/C(=N\CC(=O)N(C)C)NC2CC2)n1.I.
What is the InChIKey of 2-[[(cyclopropylamino)-[(4-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is VSJAZDXMGUEMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5OS.HI/c1-9-8-20-11(16-9)6-14-13(17-10-4-5-10)15-7-12(19)18(2)3;/h8,10H,4-7H2,1-3H3,(H2,14,15,17);1H.
What are the key properties of 2-[[(cyclopropylamino)-[(4-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(cyclopropylamino)-[(4-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 423.32 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyclopropylamino)-[(4-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 119116997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).