N-ethyl-3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide

C15H25IN4OS — CID 111345010

IUPACN-ethyl-3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)NCCSC)c1.I
InChIInChI=1S/C15H24N4OS.HI/c1-4-17-14(20)13-7-5-6-12(10-13)11-19-15(16-2)18-8-9-21-3;/h5-7,10H,4,8-9,11H2,1-3H3,(H,17,20)(H2,16,18,19);1H
InChIKeyDQNAMIADWYFQDL-UHFFFAOYSA-N
MW436.36 g/mol
LogP2.08
Rot. Bonds7

About N-ethyl-3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide

N-ethyl-3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111345010) has the molecular formula C15H25IN4OS and a molecular weight of 436.36 g/mol. Its IUPAC name is N-ethyl-3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111345010
Molecular FormulaC15H25IN4OS
Molecular Weight436.36 g/mol
Exact Mass436.08
IUPAC NameN-ethyl-3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)NCCSC)c1.I
InChIInChI=1S/C15H24N4OS.HI/c1-4-17-14(20)13-7-5-6-12(10-13)11-19-15(16-2)18-8-9-21-3;/h5-7,10H,4,8-9,11H2,1-3H3,(H,17,20)(H2,16,18,19);1H
InChIKeyDQNAMIADWYFQDL-UHFFFAOYSA-N
XLogP2.08
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 52.08
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

3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111345526
3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111345527
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110953022
3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-N-propylbenzamide;hydroiodide
CID 111228390
3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 110917648
3-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111648790
3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111882314
N-ethyl-3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111126010
N-ethyl-3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111418140
N-ethyl-3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111410438
N-ethyl-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111257318
N-ethyl-3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111350186

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-ethyl-3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111345010) is N-ethyl-3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-ethyl-3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is CCNC(=O)c1cccc(CN/C(=N/C)NCCSC)c1.I.
What is the InChIKey of N-ethyl-3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is DQNAMIADWYFQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4OS.HI/c1-4-17-14(20)13-7-5-6-12(10-13)11-19-15(16-2)18-8-9-21-3;/h5-7,10H,4,8-9,11H2,1-3H3,(H,17,20)(H2,16,18,19);1H.
What are the key properties of N-ethyl-3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-ethyl-3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 436.36 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111345010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).