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

C16H20BrClN4OS — CID 138996591

IUPAC4-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydrobromide
SMILESBr.N/C(=N\CCc1cccs1)NCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN4OS.BrH/c17-13-5-3-12(4-6-13)15(22)19-9-10-21-16(18)20-8-7-14-2-1-11-23-14;/h1-6,11H,7-10H2,(H,19,22)(H3,18,20,21);1H
InChIKeyNCTQTBCJHMCONG-UHFFFAOYSA-N
MW431.79 g/mol
LogP2.86
Rot. Bonds7

About 4-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydrobromide

4-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydrobromide (PubChem CID 138996591) has the molecular formula C16H20BrClN4OS and a molecular weight of 431.79 g/mol. Its IUPAC name is 4-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydrobromide.

Molecular Properties

Compound Name4-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydrobromide
PubChem CID138996591
Molecular FormulaC16H20BrClN4OS
Molecular Weight431.79 g/mol
Exact Mass430.02
IUPAC Name4-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydrobromide
SMILESBr.N/C(=N\CCc1cccs1)NCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN4OS.BrH/c17-13-5-3-12(4-6-13)15(22)19-9-10-21-16(18)20-8-7-14-2-1-11-23-14;/h1-6,11H,7-10H2,(H,19,22)(H3,18,20,21);1H
InChIKeyNCTQTBCJHMCONG-UHFFFAOYSA-N
XLogP2.86
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.79
LogP ≤ 52.86
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

2-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111043298
N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 56801664
methyl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111063902
1-[2-(2-chlorophenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111044377
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 28571186
1-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 109467911
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111800554
4-chloro-N-[3-[methyl(thiophen-2-ylmethyl)amino]-3-oxopropyl]benzamide
CID 7779935
propan-2-yl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111037107
4-chloro-N-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111042953
4-sulfanyl-N-(2-thiophen-2-ylethyl)benzamide
CID 107021162
1-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 120671462

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydrobromide?
The IUPAC name of 4-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydrobromide (CID 138996591) is 4-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydrobromide.
What is the SMILES notation for 4-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydrobromide?
The canonical SMILES for 4-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydrobromide is Br.N/C(=N\CCc1cccs1)NCCNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydrobromide?
The InChIKey is NCTQTBCJHMCONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4OS.BrH/c17-13-5-3-12(4-6-13)15(22)19-9-10-21-16(18)20-8-7-14-2-1-11-23-14;/h1-6,11H,7-10H2,(H,19,22)(H3,18,20,21);1H.
What are the key properties of 4-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydrobromide?
4-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydrobromide has a molecular weight of 431.79 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydrobromide is sourced from PubChem (CID 138996591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).