N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methoxythiophene-2-carboxamide

C13H12FN3O3S — CID 81119743

IUPACN-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methoxythiophene-2-carboxamide
SMILESCOc1csc(C(=O)Nc2ccc(F)c(/C(N)=N/O)c2)c1
InChIInChI=1S/C13H12FN3O3S/c1-20-8-5-11(21-6-8)13(18)16-7-2-3-10(14)9(4-7)12(15)17-19/h2-6,19H,1H3,(H2,15,17)(H,16,18)
InChIKeyJQMVXMZWUWIBQT-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.24
Rot. Bonds4

About N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methoxythiophene-2-carboxamide

N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methoxythiophene-2-carboxamide (PubChem CID 81119743) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methoxythiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methoxythiophene-2-carboxamide
PubChem CID81119743
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC NameN-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methoxythiophene-2-carboxamide
SMILESCOc1csc(C(=O)Nc2ccc(F)c(/C(N)=N/O)c2)c1
InChIInChI=1S/C13H12FN3O3S/c1-20-8-5-11(21-6-8)13(18)16-7-2-3-10(14)9(4-7)12(15)17-19/h2-6,19H,1H3,(H2,15,17)(H,16,18)
InChIKeyJQMVXMZWUWIBQT-UHFFFAOYSA-N
XLogP2.24
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
CID 79975885
propan-2-yl N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 62315641
4-fluoro-N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]benzamide
CID 76939474
N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide
CID 62317574
4-methoxy-N-(4-sulfamoylphenyl)thiophene-2-carboxamide
CID 79459948
2,5-dibromo-N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-3-carboxamide
CID 107965169
N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]-4-methoxythiophene-2-carboxamide
CID 81121383
N-(3-acetylphenyl)-4-methoxythiophene-2-carboxamide
CID 79459873
2-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
CID 55057495
N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridazine-4-carboxamide
CID 136905916
N-[4-[(dimethylamino)methyl]phenyl]-4-methoxythiophene-2-carboxamide
CID 71982666
1-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]-3-propylurea
CID 76939353

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methoxythiophene-2-carboxamide?
The IUPAC name of N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methoxythiophene-2-carboxamide (CID 81119743) is N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methoxythiophene-2-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methoxythiophene-2-carboxamide?
The canonical SMILES for N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methoxythiophene-2-carboxamide is COc1csc(C(=O)Nc2ccc(F)c(/C(N)=N/O)c2)c1.
What is the InChIKey of N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methoxythiophene-2-carboxamide?
The InChIKey is JQMVXMZWUWIBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c1-20-8-5-11(21-6-8)13(18)16-7-2-3-10(14)9(4-7)12(15)17-19/h2-6,19H,1H3,(H2,15,17)(H,16,18).
What are the key properties of N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methoxythiophene-2-carboxamide?
N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methoxythiophene-2-carboxamide has a molecular weight of 309.32 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methoxythiophene-2-carboxamide is sourced from PubChem (CID 81119743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).