2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-[N'-(2-methylpropyl)carbamimidoyl]thiophene-3-carboxamide

C19H24BrN3O2S — CID 11743831

IUPAC2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-[N'-(2-methylpropyl)carbamimidoyl]thiophene-3-carboxamide
SMILESCOc1ccc(Br)cc1CCc1sccc1C(=O)N/C(N)=N/CC(C)C
InChIInChI=1S/C19H24BrN3O2S/c1-12(2)11-22-19(21)23-18(24)15-8-9-26-17(15)7-4-13-10-14(20)5-6-16(13)25-3/h5-6,8-10,12H,4,7,11H2,1-3H3,(H3,21,22,23,24)
InChIKeyAWZFYTWSOFAVHK-UHFFFAOYSA-N
MW438.39 g/mol
LogP4.00
Rot. Bonds7

About 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-[N'-(2-methylpropyl)carbamimidoyl]thiophene-3-carboxamide

2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-[N'-(2-methylpropyl)carbamimidoyl]thiophene-3-carboxamide (PubChem CID 11743831) has the molecular formula C19H24BrN3O2S and a molecular weight of 438.39 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-[N'-(2-methylpropyl)carbamimidoyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-[N'-(2-methylpropyl)carbamimidoyl]thiophene-3-carboxamide
PubChem CID11743831
Molecular FormulaC19H24BrN3O2S
Molecular Weight438.39 g/mol
Exact Mass437.08
IUPAC Name2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-[N'-(2-methylpropyl)carbamimidoyl]thiophene-3-carboxamide
SMILESCOc1ccc(Br)cc1CCc1sccc1C(=O)N/C(N)=N/CC(C)C
InChIInChI=1S/C19H24BrN3O2S/c1-12(2)11-22-19(21)23-18(24)15-8-9-26-17(15)7-4-13-10-14(20)5-6-16(13)25-3/h5-6,8-10,12H,4,7,11H2,1-3H3,(H3,21,22,23,24)
InChIKeyAWZFYTWSOFAVHK-UHFFFAOYSA-N
XLogP4.00
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(5-bromo-2-methoxyphenyl)ethyl]thiophene-3-carboxylic acid
CID 59700975
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-methylpropanamide
CID 110788017
N-[N'-[4-[(1-amino-1-oxopentan-2-yl)amino]butyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide
CID 142904699
4-amino-N-[2-(5-bromo-2-methoxyphenyl)ethyl]pentanamide
CID 115156776
2-(aminomethyl)-N-[2-(5-bromo-2-methoxyphenyl)ethyl]butanamide
CID 115187049
N-(3-aminobutyl)-2-(5-bromo-2-methoxyphenyl)acetamide
CID 119497012
2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]thiophen-3-yl]-1-propyl-4,5-dihydroimidazole
CID 11495178
4-[2-(5-bromo-2-methoxyphenyl)ethyl-propan-2-ylamino]butanamide
CID 21468763
(2R)-4-(5-bromo-2-methoxyphenyl)butan-2-amine
CID 94231283
2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-(1-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]benzamide
CID 10008127
N-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide
CID 59701004
1-benzyl-2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]thiophen-3-yl]-4,5-dihydroimidazole
CID 11583340

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-[N'-(2-methylpropyl)carbamimidoyl]thiophene-3-carboxamide?
The IUPAC name of 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-[N'-(2-methylpropyl)carbamimidoyl]thiophene-3-carboxamide (CID 11743831) is 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-[N'-(2-methylpropyl)carbamimidoyl]thiophene-3-carboxamide.
What is the SMILES notation for 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-[N'-(2-methylpropyl)carbamimidoyl]thiophene-3-carboxamide?
The canonical SMILES for 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-[N'-(2-methylpropyl)carbamimidoyl]thiophene-3-carboxamide is COc1ccc(Br)cc1CCc1sccc1C(=O)N/C(N)=N/CC(C)C.
What is the InChIKey of 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-[N'-(2-methylpropyl)carbamimidoyl]thiophene-3-carboxamide?
The InChIKey is AWZFYTWSOFAVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O2S/c1-12(2)11-22-19(21)23-18(24)15-8-9-26-17(15)7-4-13-10-14(20)5-6-16(13)25-3/h5-6,8-10,12H,4,7,11H2,1-3H3,(H3,21,22,23,24).
What are the key properties of 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-[N'-(2-methylpropyl)carbamimidoyl]thiophene-3-carboxamide?
2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-[N'-(2-methylpropyl)carbamimidoyl]thiophene-3-carboxamide has a molecular weight of 438.39 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-[N'-(2-methylpropyl)carbamimidoyl]thiophene-3-carboxamide is sourced from PubChem (CID 11743831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).