N,N-dimethyl-2-[[N-prop-2-enyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide

C13H21IN4OS — CID 111365504

IUPACN,N-dimethyl-2-[[N-prop-2-enyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESC=CCN/C(=N\Cc1ccsc1)NCC(=O)N(C)C.I
InChIInChI=1S/C13H20N4OS.HI/c1-4-6-14-13(16-9-12(18)17(2)3)15-8-11-5-7-19-10-11;/h4-5,7,10H,1,6,8-9H2,2-3H3,(H2,14,15,16);1H
InChIKeySTSUFUIPXXFOIE-UHFFFAOYSA-N
MW408.31 g/mol
LogP1.68
Rot. Bonds6

About N,N-dimethyl-2-[[N-prop-2-enyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[N-prop-2-enyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111365504) has the molecular formula C13H21IN4OS and a molecular weight of 408.31 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-prop-2-enyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N-prop-2-enyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111365504
Molecular FormulaC13H21IN4OS
Molecular Weight408.31 g/mol
Exact Mass408.05
IUPAC NameN,N-dimethyl-2-[[N-prop-2-enyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESC=CCN/C(=N\Cc1ccsc1)NCC(=O)N(C)C.I
InChIInChI=1S/C13H20N4OS.HI/c1-4-6-14-13(16-9-12(18)17(2)3)15-8-11-5-7-19-10-11;/h4-5,7,10H,1,6,8-9H2,2-3H3,(H2,14,15,16);1H
InChIKeySTSUFUIPXXFOIE-UHFFFAOYSA-N
XLogP1.68
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[N-propyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111777848
2-[[N-[(4-bromophenyl)methyl]-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111754030
N,N-dimethyl-2-[[N-prop-2-enyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111365173
N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111777597
2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-prop-2-enylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045376
2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111939122
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111233480
2-[[N'-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111753588
4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(2-methylpropylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111777858
2-[[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364187
1-[2-(diethylamino)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941186
2-(prop-2-enylamino)-N-(thiophen-3-ylmethyl)acetamide
CID 79279865

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N-prop-2-enyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[N-prop-2-enyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide (CID 111365504) is N,N-dimethyl-2-[[N-prop-2-enyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[N-prop-2-enyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[N-prop-2-enyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide is C=CCN/C(=N\Cc1ccsc1)NCC(=O)N(C)C.I.
What is the InChIKey of N,N-dimethyl-2-[[N-prop-2-enyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is STSUFUIPXXFOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS.HI/c1-4-6-14-13(16-9-12(18)17(2)3)15-8-11-5-7-19-10-11;/h4-5,7,10H,1,6,8-9H2,2-3H3,(H2,14,15,16);1H.
What are the key properties of N,N-dimethyl-2-[[N-prop-2-enyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[N-prop-2-enyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 408.31 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N-prop-2-enyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111365504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).