N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiolane-2-carboxamide

C12H14BrN3O2S — CID 82703345

IUPACN-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiolane-2-carboxamide
SMILESN/C(=N/O)c1cc(Br)ccc1NC(=O)C1CCCS1
InChIInChI=1S/C12H14BrN3O2S/c13-7-3-4-9(8(6-7)11(14)16-18)15-12(17)10-2-1-5-19-10/h3-4,6,10,18H,1-2,5H2,(H2,14,16)(H,15,17)
InChIKeyWTIWMUVFNFDMRJ-UHFFFAOYSA-N
MW344.23 g/mol
LogP2.38
Rot. Bonds3

About N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiolane-2-carboxamide

N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiolane-2-carboxamide (PubChem CID 82703345) has the molecular formula C12H14BrN3O2S and a molecular weight of 344.23 g/mol. Its IUPAC name is N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiolane-2-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiolane-2-carboxamide
PubChem CID82703345
Molecular FormulaC12H14BrN3O2S
Molecular Weight344.23 g/mol
Exact Mass343.00
IUPAC NameN-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiolane-2-carboxamide
SMILESN/C(=N/O)c1cc(Br)ccc1NC(=O)C1CCCS1
InChIInChI=1S/C12H14BrN3O2S/c13-7-3-4-9(8(6-7)11(14)16-18)15-12(17)10-2-1-5-19-10/h3-4,6,10,18H,1-2,5H2,(H2,14,16)(H,15,17)
InChIKeyWTIWMUVFNFDMRJ-UHFFFAOYSA-N
XLogP2.38
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 52.38
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'}

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Related Compounds

N-(4-bromo-2-carbamothioylphenyl)thiane-2-carboxamide
CID 82703584
1-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopentylurea
CID 82703350
N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]bicyclo[3.1.0]hexane-3-carboxamide
CID 82704250
N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]thiolane-2-carboxamide
CID 77021578
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide
CID 82704318
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]thiane-2-carboxamide
CID 104849937
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide
CID 114827094
1-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethylurea
CID 82703646
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
CID 82703720
ethyl N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 82704325
N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-4-iodobenzamide
CID 82697909
(2,5-dibromophenyl)-(thiolan-2-yl)methanone
CID 114373340

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiolane-2-carboxamide?
The IUPAC name of N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiolane-2-carboxamide (CID 82703345) is N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiolane-2-carboxamide.
What is the SMILES notation for N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiolane-2-carboxamide?
The canonical SMILES for N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiolane-2-carboxamide is N/C(=N/O)c1cc(Br)ccc1NC(=O)C1CCCS1.
What is the InChIKey of N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiolane-2-carboxamide?
The InChIKey is WTIWMUVFNFDMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S/c13-7-3-4-9(8(6-7)11(14)16-18)15-12(17)10-2-1-5-19-10/h3-4,6,10,18H,1-2,5H2,(H2,14,16)(H,15,17).
What are the key properties of N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiolane-2-carboxamide?
N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiolane-2-carboxamide has a molecular weight of 344.23 g/mol, XLogP of 2.38, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiolane-2-carboxamide is sourced from PubChem (CID 82703345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).