N-(5-bromo-2-methylphenyl)-2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide

C17H22BrIN4OS — CID 111940884

IUPACN-(5-bromo-2-methylphenyl)-2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCC(=O)Nc1cc(Br)ccc1C.I
InChIInChI=1S/C17H21BrN4OS.HI/c1-3-19-17(20-9-13-6-7-24-11-13)21-10-16(23)22-15-8-14(18)5-4-12(15)2;/h4-8,11H,3,9-10H2,1-2H3,(H,22,23)(H2,19,20,21);1H
InChIKeyBQIDCEFLDWRYDS-UHFFFAOYSA-N
MW537.27 g/mol
LogP4.13
Rot. Bonds6

About N-(5-bromo-2-methylphenyl)-2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide

N-(5-bromo-2-methylphenyl)-2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111940884) has the molecular formula C17H22BrIN4OS and a molecular weight of 537.27 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111940884
Molecular FormulaC17H22BrIN4OS
Molecular Weight537.27 g/mol
Exact Mass535.97
IUPAC NameN-(5-bromo-2-methylphenyl)-2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCC(=O)Nc1cc(Br)ccc1C.I
InChIInChI=1S/C17H21BrN4OS.HI/c1-3-19-17(20-9-13-6-7-24-11-13)21-10-16(23)22-15-8-14(18)5-4-12(15)2;/h4-8,11H,3,9-10H2,1-2H3,(H,22,23)(H2,19,20,21);1H
InChIKeyBQIDCEFLDWRYDS-UHFFFAOYSA-N
XLogP4.13
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.27
LogP ≤ 54.13
H-Bond Donors ≤ 53
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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Related Compounds

2-[bis(ethylamino)methylideneamino]-N-(5-bromo-2-methylphenyl)acetamide;hydroiodide
CID 110926492
2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111939122
1-[(5-bromo-2-fluorophenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941276
1-ethyl-3-propyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111225748
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939436
N-(5-bromo-2-methylphenyl)-2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide
CID 111848758
N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111178327
N-(5-bromo-2-methylphenyl)-2-[[(tert-butylamino)-(ethylamino)methylidene]amino]acetamide
CID 110965742
1-tert-butyl-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 110964445
2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111750012
N-(5-bromo-2-methylphenyl)-2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 110944549
2-[[N-[(4-bromophenyl)methyl]-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111754030

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(5-bromo-2-methylphenyl)-2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide (CID 111940884) is N-(5-bromo-2-methylphenyl)-2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide is CCN/C(=N\Cc1ccsc1)NCC(=O)Nc1cc(Br)ccc1C.I.
What is the InChIKey of N-(5-bromo-2-methylphenyl)-2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is BQIDCEFLDWRYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4OS.HI/c1-3-19-17(20-9-13-6-7-24-11-13)21-10-16(23)22-15-8-14(18)5-4-12(15)2;/h4-8,11H,3,9-10H2,1-2H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of N-(5-bromo-2-methylphenyl)-2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide?
N-(5-bromo-2-methylphenyl)-2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 537.27 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methylphenyl)-2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111940884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).