3-[4-[(Z)-N-[(4-fluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid

C17H18FN3O3S — CID 9392400

IUPAC3-[4-[(Z)-N-[(4-fluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid
SMILESC/C(=N/NC(=S)Nc1ccc(F)cc1)c1cc(CCC(=O)O)oc1C
InChIInChI=1S/C17H18FN3O3S/c1-10(15-9-14(24-11(15)2)7-8-16(22)23)20-21-17(25)19-13-5-3-12(18)4-6-13/h3-6,9H,7-8H2,1-2H3,(H,22,23)(H2,19,21,25)/b20-10-
InChIKeyZCLQPSVVVKFTAA-JMIUGGIZSA-N
MW363.41 g/mol
LogP3.45
Rot. Bonds6

About 3-[4-[(Z)-N-[(4-fluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid

3-[4-[(Z)-N-[(4-fluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid (PubChem CID 9392400) has the molecular formula C17H18FN3O3S and a molecular weight of 363.41 g/mol. Its IUPAC name is 3-[4-[(Z)-N-[(4-fluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(Z)-N-[(4-fluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid
PubChem CID9392400
Molecular FormulaC17H18FN3O3S
Molecular Weight363.41 g/mol
Exact Mass363.11
IUPAC Name3-[4-[(Z)-N-[(4-fluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid
SMILESC/C(=N/NC(=S)Nc1ccc(F)cc1)c1cc(CCC(=O)O)oc1C
InChIInChI=1S/C17H18FN3O3S/c1-10(15-9-14(24-11(15)2)7-8-16(22)23)20-21-17(25)19-13-5-3-12(18)4-6-13/h3-6,9H,7-8H2,1-2H3,(H,22,23)(H2,19,21,25)/b20-10-
InChIKeyZCLQPSVVVKFTAA-JMIUGGIZSA-N
XLogP3.45
TPSA86.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_J(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[1-(Benzofuran-2-yl)ethylideneamino]-3-(m-tolyl)thiourea
CID 9650186
2-(1-(Benzofuran-2-yl)ethylidene)-N-(2-methylphenyl)hydrazinecarbothioamide (3p)
CID 9678968
2-(1-(Benzofuran-2-yl)ethylidene)-N-(2-fluorophenyl)hydrazinecarbothioamide (3g)
CID 9727671
2-(1-(Benzofuran-2-yl)ethylidene)-N-(4-fluorophenyl)hydrazinecarbothioamide (3e)
CID 9728636
2-(1-(Benzofuran-2-yl)ethylidene)-N-(2,4-difluorophenyl)hydrazinecarbothioamide (3h)
CID 91937792
1-[(E)-1-(furan-2-yl)ethylideneamino]-3-(3-methylphenyl)thiourea
CID 5331470
2-(1-(Benzofuran-2-yl)ethylidene)-N-(3-fluorophenyl)hydrazinecarbothioamide (3f)
CID 91937791
2-(1-(Benzofuran-2-yl)ethylidene)-N-phenylhydrazinecarbothioamide (3a)
CID 24202696
1-[(E)-1-(2-benzofuranyl)ethylideneamino]-3-(4-methylphenyl)thiourea;N,N-dimethylformamide
CID 9699835
1-[(E)-1-(furan-2-yl)ethylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 9583565
4-[5-[(E)-[[3-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 168270494
1-[(Z)-1-(furan-2-yl)ethylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 5714093

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-N-[(4-fluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid?
The IUPAC name of 3-[4-[(Z)-N-[(4-fluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid (CID 9392400) is 3-[4-[(Z)-N-[(4-fluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(Z)-N-[(4-fluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid?
The canonical SMILES for 3-[4-[(Z)-N-[(4-fluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid is C/C(=N/NC(=S)Nc1ccc(F)cc1)c1cc(CCC(=O)O)oc1C.
What is the InChIKey of 3-[4-[(Z)-N-[(4-fluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid?
The InChIKey is ZCLQPSVVVKFTAA-JMIUGGIZSA-N. The full InChI is InChI=1S/C17H18FN3O3S/c1-10(15-9-14(24-11(15)2)7-8-16(22)23)20-21-17(25)19-13-5-3-12(18)4-6-13/h3-6,9H,7-8H2,1-2H3,(H,22,23)(H2,19,21,25)/b20-10-.
What are the key properties of 3-[4-[(Z)-N-[(4-fluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid?
3-[4-[(Z)-N-[(4-fluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid has a molecular weight of 363.41 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-N-[(4-fluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid is sourced from PubChem (CID 9392400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).