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

C14H14FN3O2S — CID 79975885

IUPAC3-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
SMILESCCc1ccsc1C(=O)Nc1ccc(F)c(/C(N)=N/O)c1
InChIInChI=1S/C14H14FN3O2S/c1-2-8-5-6-21-12(8)14(19)17-9-3-4-11(15)10(7-9)13(16)18-20/h3-7,20H,2H2,1H3,(H2,16,18)(H,17,19)
InChIKeyZMIAKMOIIZDGHH-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.80
Rot. Bonds4

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

3-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide (PubChem CID 79975885) has the molecular formula C14H14FN3O2S and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
PubChem CID79975885
Molecular FormulaC14H14FN3O2S
Molecular Weight307.35 g/mol
Exact Mass307.08
IUPAC Name3-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
SMILESCCc1ccsc1C(=O)Nc1ccc(F)c(/C(N)=N/O)c1
InChIInChI=1S/C14H14FN3O2S/c1-2-8-5-6-21-12(8)14(19)17-9-3-4-11(15)10(7-9)13(16)18-20/h3-7,20H,2H2,1H3,(H2,16,18)(H,17,19)
InChIKeyZMIAKMOIIZDGHH-UHFFFAOYSA-N
XLogP2.80
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.80
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-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methoxythiophene-2-carboxamide
CID 81119743
N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]-2-thiophen-2-ylacetamide
CID 76939500
2-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
CID 55057495
4-fluoro-N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]benzamide
CID 76939474
1-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]-3-propylurea
CID 76939353
N-(3-amino-4-methylphenyl)-3-ethylthiophene-2-carboxamide
CID 79985935
N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide
CID 62317574
propan-2-yl N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 62315641
2,5-dibromo-N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-3-carboxamide
CID 107965169
N-(4-carbamothioylphenyl)-3-ethylthiophene-2-carboxamide
CID 79976248
N-(3-carbamoyl-4-fluorophenyl)-3-cyclopropylthiophene-2-carboxamide
CID 138997507
N-(3-chloro-4-hydroxyphenyl)-3-ethylthiophene-2-carboxamide
CID 79976267

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of 3-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide (CID 79975885) is 3-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for 3-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide is CCc1ccsc1C(=O)Nc1ccc(F)c(/C(N)=N/O)c1.
What is the InChIKey of 3-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is ZMIAKMOIIZDGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2S/c1-2-8-5-6-21-12(8)14(19)17-9-3-4-11(15)10(7-9)13(16)18-20/h3-7,20H,2H2,1H3,(H2,16,18)(H,17,19).
What are the key properties of 3-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide?
3-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 307.35 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 79975885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).