5-(4-chlorophenyl)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]furan-2-carboxamide

C20H16ClN3O4S — CID 10884485

IUPAC5-(4-chlorophenyl)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]furan-2-carboxamide
SMILESO=C(COc1ccccc1)NNC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C20H16ClN3O4S/c21-14-8-6-13(7-9-14)16-10-11-17(28-16)19(26)22-20(29)24-23-18(25)12-27-15-4-2-1-3-5-15/h1-11H,12H2,(H,23,25)(H2,22,24,26,29)
InChIKeyQYTVRIXDDBVQOZ-UHFFFAOYSA-N
MW429.89 g/mol
LogP3.31
Rot. Bonds5

About 5-(4-chlorophenyl)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]furan-2-carboxamide

5-(4-chlorophenyl)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]furan-2-carboxamide (PubChem CID 10884485) has the molecular formula C20H16ClN3O4S and a molecular weight of 429.89 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]furan-2-carboxamide
PubChem CID10884485
Molecular FormulaC20H16ClN3O4S
Molecular Weight429.89 g/mol
Exact Mass429.06
IUPAC Name5-(4-chlorophenyl)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]furan-2-carboxamide
SMILESO=C(COc1ccccc1)NNC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C20H16ClN3O4S/c21-14-8-6-13(7-9-14)16-10-11-17(28-16)19(26)22-20(29)24-23-18(25)12-27-15-4-2-1-3-5-15/h1-11H,12H2,(H,23,25)(H2,22,24,26,29)
InChIKeyQYTVRIXDDBVQOZ-UHFFFAOYSA-N
XLogP3.31
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
CID 17115611
5-(4-chlorophenyl)-N'-[2-(3-methylphenoxy)acetyl]furan-2-carbohydrazide
CID 24502806
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950488
N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3277332
1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(2-phenylethyl)thiourea
CID 27036527
5-bromo-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide
CID 4503360
2-(4-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4937121
2-fluoro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4950536
N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-ethylphenoxy)acetamide
CID 54860378
5-(4-chlorophenyl)-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide
CID 4262761
N-[(2-butan-2-ylphenyl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 3850083
2-iodo-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide
CID 3519138

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]furan-2-carboxamide (CID 10884485) is 5-(4-chlorophenyl)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]furan-2-carboxamide is O=C(COc1ccccc1)NNC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]furan-2-carboxamide?
The InChIKey is QYTVRIXDDBVQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O4S/c21-14-8-6-13(7-9-14)16-10-11-17(28-16)19(26)22-20(29)24-23-18(25)12-27-15-4-2-1-3-5-15/h1-11H,12H2,(H,23,25)(H2,22,24,26,29).
What are the key properties of 5-(4-chlorophenyl)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]furan-2-carboxamide?
5-(4-chlorophenyl)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]furan-2-carboxamide has a molecular weight of 429.89 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 10884485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).