N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide

C20H12ClN3O4S — CID 3519498

IUPACN-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)c1ccco1
InChIInChI=1S/C20H12ClN3O4S/c21-14-10-11(24-18(26)12-4-1-2-5-13(12)19(24)27)7-8-15(14)22-20(29)23-17(25)16-6-3-9-28-16/h1-10H,(H2,22,23,25,29)
InChIKeyPOTDMWXEHYBEOK-UHFFFAOYSA-N
MW425.85 g/mol
LogP3.86
Rot. Bonds3

About N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide

N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 3519498) has the molecular formula C20H12ClN3O4S and a molecular weight of 425.85 g/mol. Its IUPAC name is N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
PubChem CID3519498
Molecular FormulaC20H12ClN3O4S
Molecular Weight425.85 g/mol
Exact Mass425.02
IUPAC NameN-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)c1ccco1
InChIInChI=1S/C20H12ClN3O4S/c21-14-10-11(24-18(26)12-4-1-2-5-13(12)19(24)27)7-8-15(14)22-20(29)23-17(25)16-6-3-9-28-16/h1-10H,(H2,22,23,25,29)
InChIKeyPOTDMWXEHYBEOK-UHFFFAOYSA-N
XLogP3.86
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.85
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 4627710
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4627245
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 4626816
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 3519827
N-[4-(1,3-dioxoisoindol-2-yl)-2-methylphenyl]furan-2-carboxamide
CID 168518948
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 3525131
N-[2-chloro-4-(3-oxo-1H-isoindol-2-yl)phenyl]furan-2-carboxamide
CID 91678008
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]furan-2-carboxamide
CID 923784
3-butoxy-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]benzamide
CID 3524960
N-[2-chloro-4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]furan-2-carboxamide
CID 1136457
2-(4-bromophenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide
CID 4627474
N-[(2,3-dichlorophenyl)carbamothioyl]furan-2-carboxamide
CID 952249

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide (CID 3519498) is N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide is O=C(NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)c1ccco1.
What is the InChIKey of N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is POTDMWXEHYBEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3O4S/c21-14-10-11(24-18(26)12-4-1-2-5-13(12)19(24)27)7-8-15(14)22-20(29)23-17(25)16-6-3-9-28-16/h1-10H,(H2,22,23,25,29).
What are the key properties of N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide?
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 425.85 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 3519498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).