N,N-dimethyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide

C12H21IN4OS — CID 119133035

IUPACN,N-dimethyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)N(C)C)NCc1ccc(C)s1.I
InChIInChI=1S/C12H20N4OS.HI/c1-9-5-6-10(18-9)7-14-12(13-2)15-8-11(17)16(3)4;/h5-6H,7-8H2,1-4H3,(H2,13,14,15);1H
InChIKeyKDZLLEVLPLKQTP-UHFFFAOYSA-N
MW396.30 g/mol
LogP1.43
Rot. Bonds4

About N,N-dimethyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 119133035) has the molecular formula C12H21IN4OS and a molecular weight of 396.30 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID119133035
Molecular FormulaC12H21IN4OS
Molecular Weight396.30 g/mol
Exact Mass396.05
IUPAC NameN,N-dimethyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)N(C)C)NCc1ccc(C)s1.I
InChIInChI=1S/C12H20N4OS.HI/c1-9-5-6-10(18-9)7-14-12(13-2)15-8-11(17)16(3)4;/h5-6H,7-8H2,1-4H3,(H2,13,14,15);1H
InChIKeyKDZLLEVLPLKQTP-UHFFFAOYSA-N
XLogP1.43
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 51.43
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'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 119133035) is N,N-dimethyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)N(C)C)NCc1ccc(C)s1.I.
What is the InChIKey of N,N-dimethyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is KDZLLEVLPLKQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS.HI/c1-9-5-6-10(18-9)7-14-12(13-2)15-8-11(17)16(3)4;/h5-6H,7-8H2,1-4H3,(H2,13,14,15);1H.
What are the key properties of N,N-dimethyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 396.30 g/mol, XLogP of 1.43, 4 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'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 119133035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).