2-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide

C16H19ClN4OS — CID 111043298

IUPAC2-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide
SMILESN/C(=N\CCc1cccs1)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C16H19ClN4OS/c17-14-6-2-1-5-13(14)15(22)19-9-10-21-16(18)20-8-7-12-4-3-11-23-12/h1-6,11H,7-10H2,(H,19,22)(H3,18,20,21)
InChIKeyNXJCYUOOMFWAGJ-UHFFFAOYSA-N
MW350.88 g/mol
LogP2.28
Rot. Bonds7

About 2-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide

2-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111043298) has the molecular formula C16H19ClN4OS and a molecular weight of 350.88 g/mol. Its IUPAC name is 2-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide
PubChem CID111043298
Molecular FormulaC16H19ClN4OS
Molecular Weight350.88 g/mol
Exact Mass350.10
IUPAC Name2-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide
SMILESN/C(=N\CCc1cccs1)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C16H19ClN4OS/c17-14-6-2-1-5-13(14)15(22)19-9-10-21-16(18)20-8-7-12-4-3-11-23-12/h1-6,11H,7-10H2,(H,19,22)(H3,18,20,21)
InChIKeyNXJCYUOOMFWAGJ-UHFFFAOYSA-N
XLogP2.28
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.88
LogP ≤ 52.28
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'}

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Related Compounds

4-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydrobromide
CID 138996591
1-[2-(2-chlorophenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111044377
N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 56801664
2-chloro-N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111259667
methyl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111063902
2-chloro-N-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111043273
2-chloro-N-(2-thiophen-2-ylethylcarbamothioyl)benzamide
CID 3410297
propan-2-yl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111037107
N-[2-[[amino(anilino)methylidene]amino]ethyl]-2-chlorobenzamide
CID 110918735
2-chloro-N-[2-(diaminomethylideneamino)ethyl]benzamide;hydroiodide
CID 110918726
1-[2-(1-benzofuran-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111818046
N-[3-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]propyl]cyclobutanecarboxamide
CID 111752382

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide (CID 111043298) is 2-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide is N/C(=N\CCc1cccs1)NCCNC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is NXJCYUOOMFWAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4OS/c17-14-6-2-1-5-13(14)15(22)19-9-10-21-16(18)20-8-7-12-4-3-11-23-12/h1-6,11H,7-10H2,(H,19,22)(H3,18,20,21).
What are the key properties of 2-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide?
2-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 350.88 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111043298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).