2-methyl-N-[2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide

C13H23IN4OS — CID 111928493

IUPAC2-methyl-N-[2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)C)NCc1ccsc1.I
InChIInChI=1S/C13H22N4OS.HI/c1-10(2)12(18)15-5-6-16-13(14-3)17-8-11-4-7-19-9-11;/h4,7,9-10H,5-6,8H2,1-3H3,(H,15,18)(H2,14,16,17);1H
InChIKeyXDNSOMGDNKJRMX-UHFFFAOYSA-N
MW410.33 g/mol
LogP1.80
Rot. Bonds6

About 2-methyl-N-[2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide

2-methyl-N-[2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide (PubChem CID 111928493) has the molecular formula C13H23IN4OS and a molecular weight of 410.33 g/mol. Its IUPAC name is 2-methyl-N-[2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide.

Molecular Properties

Compound Name2-methyl-N-[2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
PubChem CID111928493
Molecular FormulaC13H23IN4OS
Molecular Weight410.33 g/mol
Exact Mass410.06
IUPAC Name2-methyl-N-[2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)C)NCc1ccsc1.I
InChIInChI=1S/C13H22N4OS.HI/c1-10(2)12(18)15-5-6-16-13(14-3)17-8-11-4-7-19-9-11;/h4,7,9-10H,5-6,8H2,1-3H3,(H,15,18)(H2,14,16,17);1H
InChIKeyXDNSOMGDNKJRMX-UHFFFAOYSA-N
XLogP1.80
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 51.80
H-Bond Donors ≤ 53
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

2,2-dimethyl-N-[2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide
CID 111941165
1-[(2-ethylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111635808
N,N-dimethyl-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide
CID 111938985
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111601790
1-[3-(dimethylamino)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940580
2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111938831
2-methyl-1-(2-thiophen-2-ylethyl)-3-(thiophen-3-ylmethyl)guanidine
CID 111349622
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941144
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111938865
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941414
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111718990
1-butan-2-yl-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 110943272

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
The IUPAC name of 2-methyl-N-[2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide (CID 111928493) is 2-methyl-N-[2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide.
What is the SMILES notation for 2-methyl-N-[2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
The canonical SMILES for 2-methyl-N-[2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide is C/N=C(\NCCNC(=O)C(C)C)NCc1ccsc1.I.
What is the InChIKey of 2-methyl-N-[2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
The InChIKey is XDNSOMGDNKJRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS.HI/c1-10(2)12(18)15-5-6-16-13(14-3)17-8-11-4-7-19-9-11;/h4,7,9-10H,5-6,8H2,1-3H3,(H,15,18)(H2,14,16,17);1H.
What are the key properties of 2-methyl-N-[2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
2-methyl-N-[2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide has a molecular weight of 410.33 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide is sourced from PubChem (CID 111928493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).