N-[(5-bromothiophen-2-yl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide

C11H14BrN3O2S — CID 80594461

IUPACN-[(5-bromothiophen-2-yl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)NCc2ccc(Br)s2)CCC1
InChIInChI=1S/C11H14BrN3O2S/c12-8-3-2-7(18-8)6-14-10(16)11(4-1-5-11)9(13)15-17/h2-3,17H,1,4-6H2,(H2,13,15)(H,14,16)
InChIKeyUHMBFVONYMVAGL-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.04
Rot. Bonds4

About N-[(5-bromothiophen-2-yl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide

N-[(5-bromothiophen-2-yl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide (PubChem CID 80594461) has the molecular formula C11H14BrN3O2S and a molecular weight of 332.22 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
PubChem CID80594461
Molecular FormulaC11H14BrN3O2S
Molecular Weight332.22 g/mol
Exact Mass331.00
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)NCc2ccc(Br)s2)CCC1
InChIInChI=1S/C11H14BrN3O2S/c12-8-3-2-7(18-8)6-14-10(16)11(4-1-5-11)9(13)15-17/h2-3,17H,1,4-6H2,(H2,13,15)(H,14,16)
InChIKeyUHMBFVONYMVAGL-UHFFFAOYSA-N
XLogP2.04
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(5-bromothiophen-2-yl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(N'-hydroxycarbamimidoyl)-N-[(5-methylthiophen-2-yl)methyl]cyclohexane-1-carboxamide
CID 76932956
1-amino-N-[(5-bromothiophen-2-yl)methyl]cyclobutane-1-carboxamide
CID 81173121
N-[(5-chlorothiophen-2-yl)methyl]-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 77033295
1-amino-N-[(5-bromothiophen-2-yl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119292901
N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 77061712
N-[2-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 106041309
1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylfuran-2-yl)methyl]cyclobutane-1-carboxamide
CID 80597123
N-[(5-bromothiophen-2-yl)methyl]-1-(methylaminomethyl)cyclopropane-1-carboxamide
CID 115183015
N-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76920758
N-[(4-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76919837
N-[(2-chlorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80591093
4-(aminomethyl)-N-[(5-bromothiophen-2-yl)methyl]oxane-4-carboxamide;hydrochloride
CID 120925200

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide (CID 80594461) is N-[(5-bromothiophen-2-yl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide is N/C(=N/O)C1(C(=O)NCc2ccc(Br)s2)CCC1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide?
The InChIKey is UHMBFVONYMVAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O2S/c12-8-3-2-7(18-8)6-14-10(16)11(4-1-5-11)9(13)15-17/h2-3,17H,1,4-6H2,(H2,13,15)(H,14,16).
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide?
N-[(5-bromothiophen-2-yl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide has a molecular weight of 332.22 g/mol, XLogP of 2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 80594461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).