N-[2-[[N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide

C15H23BrN4OS — CID 111863265

IUPACN-[2-[[N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\CCc1ccc(Br)s1)NCCNC(=O)C1CC1
InChIInChI=1S/C15H23BrN4OS/c1-2-17-15(19-8-7-12-5-6-13(16)22-12)20-10-9-18-14(21)11-3-4-11/h5-6,11H,2-4,7-10H2,1H3,(H,18,21)(H2,17,19,20)
InChIKeyNKYMSZOZXFQNAH-UHFFFAOYSA-N
MW387.35 g/mol
LogP2.13
Rot. Bonds8

About N-[2-[[N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide

N-[2-[[N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide (PubChem CID 111863265) has the molecular formula C15H23BrN4OS and a molecular weight of 387.35 g/mol. Its IUPAC name is N-[2-[[N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
PubChem CID111863265
Molecular FormulaC15H23BrN4OS
Molecular Weight387.35 g/mol
Exact Mass386.08
IUPAC NameN-[2-[[N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\CCc1ccc(Br)s1)NCCNC(=O)C1CC1
InChIInChI=1S/C15H23BrN4OS/c1-2-17-15(19-8-7-12-5-6-13(16)22-12)20-10-9-18-14(21)11-3-4-11/h5-6,11H,2-4,7-10H2,1H3,(H,18,21)(H2,17,19,20)
InChIKeyNKYMSZOZXFQNAH-UHFFFAOYSA-N
XLogP2.13
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 52.13
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

N-[2-[[N'-[2-(5-chlorothiophen-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927251
N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111882269
N-[2-[[N'-[2-(2,6-dichlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927507
N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111882268
N-[2-(5-bromothiophen-2-yl)ethyl]-4-hydroxycyclohexane-1-carboxamide
CID 115150875
2-[2-(5-bromothiophen-2-yl)ethyl]-1-cyclopentyl-3-ethylguanidine
CID 110990239
4-bromo-N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111926907
N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111379982
N-[2-[[N'-[(4-bromothiophen-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111926993
4-(aminomethyl)-N-[2-(5-bromothiophen-2-yl)ethyl]cyclohexane-1-carboxamide
CID 103808336
1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110973863
N-[2-[[N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111928198

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide (CID 111863265) is N-[2-[[N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide is CCN/C(=N\CCc1ccc(Br)s1)NCCNC(=O)C1CC1.
What is the InChIKey of N-[2-[[N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The InChIKey is NKYMSZOZXFQNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN4OS/c1-2-17-15(19-8-7-12-5-6-13(16)22-12)20-10-9-18-14(21)11-3-4-11/h5-6,11H,2-4,7-10H2,1H3,(H,18,21)(H2,17,19,20).
What are the key properties of N-[2-[[N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
N-[2-[[N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 387.35 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[2-(5-bromothiophen-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 111863265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).