5-(4-chlorophenyl)-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide

C24H18ClN3O2S — CID 3801303

IUPAC5-(4-chlorophenyl)-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Cc2ccncc2)cc1)c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C24H18ClN3O2S/c25-19-5-3-18(4-6-19)21-9-10-22(30-21)23(29)28-24(31)27-20-7-1-16(2-8-20)15-17-11-13-26-14-12-17/h1-14H,15H2,(H2,27,28,29,31)
InChIKeyQAFFJZQOECVHSB-UHFFFAOYSA-N
MW447.95 g/mol
LogP5.71
Rot. Bonds5

About 5-(4-chlorophenyl)-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide

5-(4-chlorophenyl)-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 3801303) has the molecular formula C24H18ClN3O2S and a molecular weight of 447.95 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide
PubChem CID3801303
Molecular FormulaC24H18ClN3O2S
Molecular Weight447.95 g/mol
Exact Mass447.08
IUPAC Name5-(4-chlorophenyl)-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Cc2ccncc2)cc1)c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C24H18ClN3O2S/c25-19-5-3-18(4-6-19)21-9-10-22(30-21)23(29)28-24(31)27-20-7-1-16(2-8-20)15-17-11-13-26-14-12-17/h1-14H,15H2,(H2,27,28,29,31)
InChIKeyQAFFJZQOECVHSB-UHFFFAOYSA-N
XLogP5.71
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.95
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
N-[4-(acetylcarbamothioylamino)phenyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 5230073
N-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3913723
N,5-bis(4-chlorophenyl)furan-2-carboxamide
CID 781867
5-(4-chlorophenyl)-N-(9H-fluoren-2-ylcarbamothioyl)furan-2-carboxamide
CID 3831925
5-chloro-2-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1143892
4-ethyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1317508
5-(4-chlorophenyl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide
CID 17334481
3,5-dichloro-4-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1395484
5-(4-chlorophenyl)-N-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide
CID 43914921
N-(4-chlorophenyl)-5-(4-fluorophenyl)furan-2-carboxamide
CID 18871483
5-(4-chlorophenyl)-N-pyridin-3-ylfuran-2-carboxamide
CID 780278

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide (CID 3801303) is 5-(4-chlorophenyl)-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide is O=C(NC(=S)Nc1ccc(Cc2ccncc2)cc1)c1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is QAFFJZQOECVHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O2S/c25-19-5-3-18(4-6-19)21-9-10-22(30-21)23(29)28-24(31)27-20-7-1-16(2-8-20)15-17-11-13-26-14-12-17/h1-14H,15H2,(H2,27,28,29,31).
What are the key properties of 5-(4-chlorophenyl)-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide?
5-(4-chlorophenyl)-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 447.95 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 3801303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).