5-[(Z)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid

C15H14FN3O2S2 — CID 8871389

IUPAC5-[(Z)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
SMILESC/C(=N/NC(=S)NCc1ccc(F)cc1)c1ccc(C(=O)O)s1
InChIInChI=1S/C15H14FN3O2S2/c1-9(12-6-7-13(23-12)14(20)21)18-19-15(22)17-8-10-2-4-11(16)5-3-10/h2-7H,8H2,1H3,(H,20,21)(H2,17,19,22)/b18-9-
InChIKeyISYDXZAWYWOKAI-NVMNQCDNSA-N
MW351.43 g/mol
LogP2.97
Rot. Bonds5

About 5-[(Z)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid

5-[(Z)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid (PubChem CID 8871389) has the molecular formula C15H14FN3O2S2 and a molecular weight of 351.43 g/mol. Its IUPAC name is 5-[(Z)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(Z)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
PubChem CID8871389
Molecular FormulaC15H14FN3O2S2
Molecular Weight351.43 g/mol
Exact Mass351.05
IUPAC Name5-[(Z)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
SMILESC/C(=N/NC(=S)NCc1ccc(F)cc1)c1ccc(C(=O)O)s1
InChIInChI=1S/C15H14FN3O2S2/c1-9(12-6-7-13(23-12)14(20)21)18-19-15(22)17-8-10-2-4-11(16)5-3-10/h2-7H,8H2,1H3,(H,20,21)(H2,17,19,22)/b18-9-
InChIKeyISYDXZAWYWOKAI-NVMNQCDNSA-N
XLogP2.97
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(Z)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid 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-benzyl-3-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]thiourea
CID 6039280
1-[(4-fluorophenyl)methyl]-3-[(Z)-pentan-2-ylideneamino]thiourea
CID 8871125
1-[(E)-1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 135776894
1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 135776853
1-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 8870557
1-[(4-fluorophenyl)methyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 8870421
1-[(4-fluorophenyl)methyl]-3-[(Z)-2-methylpentan-3-ylideneamino]thiourea
CID 8870385
1-[(4-fluorophenyl)methyl]-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea
CID 135776850
5-[(Z)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
CID 8826199
diethyl-[[5-[(E)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl]azanium
CID 135776889
1-benzyl-3-[(Z)-1-(5-methylfuran-2-yl)ethylideneamino]thiourea
CID 6263985
5-[(Z)-C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]thiophene-2-carboxylic acid
CID 6309805

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(Z)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid (CID 8871389) is 5-[(Z)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(Z)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(Z)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid is C/C(=N/NC(=S)NCc1ccc(F)cc1)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(Z)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid?
The InChIKey is ISYDXZAWYWOKAI-NVMNQCDNSA-N. The full InChI is InChI=1S/C15H14FN3O2S2/c1-9(12-6-7-13(23-12)14(20)21)18-19-15(22)17-8-10-2-4-11(16)5-3-10/h2-7H,8H2,1H3,(H,20,21)(H2,17,19,22)/b18-9-.
What are the key properties of 5-[(Z)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid?
5-[(Z)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid has a molecular weight of 351.43 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 8871389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).