N-[3-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]furan-2-carboxamide

C21H17Cl2N3O4S — CID 4274390

IUPACN-[3-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]furan-2-carboxamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1
InChIInChI=1S/C21H17Cl2N3O4S/c1-12(30-17-8-7-13(22)10-16(17)23)19(27)26-21(31)25-15-5-2-4-14(11-15)24-20(28)18-6-3-9-29-18/h2-12H,1H3,(H,24,28)(H2,25,26,27,31)
InChIKeyHSEOHCFPBHUTCY-UHFFFAOYSA-N
MW478.36 g/mol
LogP5.12
Rot. Bonds6

About N-[3-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]furan-2-carboxamide

N-[3-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]furan-2-carboxamide (PubChem CID 4274390) has the molecular formula C21H17Cl2N3O4S and a molecular weight of 478.36 g/mol. Its IUPAC name is N-[3-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]furan-2-carboxamide
PubChem CID4274390
Molecular FormulaC21H17Cl2N3O4S
Molecular Weight478.36 g/mol
Exact Mass477.03
IUPAC NameN-[3-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]furan-2-carboxamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1
InChIInChI=1S/C21H17Cl2N3O4S/c1-12(30-17-8-7-13(22)10-16(17)23)19(27)26-21(31)25-15-5-2-4-14(11-15)24-20(28)18-6-3-9-29-18/h2-12H,1H3,(H,24,28)(H2,25,26,27,31)
InChIKeyHSEOHCFPBHUTCY-UHFFFAOYSA-N
XLogP5.12
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.36
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 3495265
2-(2,4-dichlorophenoxy)-N-[(3,4-dimethylphenyl)carbamothioyl]propanamide
CID 5181953
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 5137130
N-[4-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]thiophene-2-carboxamide
CID 4204410
N-[2-[[4-[2-(2,4-dichlorophenoxy)propanoylamino]benzoyl]amino]ethyl]furan-2-carboxamide
CID 121062746
N-(benzylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide
CID 5188319
(2R)-2-(2,4-dichlorophenoxy)-N-(3-ethylphenyl)propanamide
CID 874427
(2R)-2-(2,4-dichlorophenoxy)-N-(3-methylphenyl)propanamide
CID 2164297
2-(2,4-dichlorophenoxy)-N-(phenylcarbamoyl)propanamide
CID 24569411
N-[3-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 26169328
5-(2,4-dichlorophenyl)-N-[[5-(furan-2-carbonylamino)-2-methoxyphenyl]carbamothioyl]furan-2-carboxamide
CID 3447887
[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862447

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]furan-2-carboxamide (CID 4274390) is N-[3-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]furan-2-carboxamide is CC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1.
What is the InChIKey of N-[3-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]furan-2-carboxamide?
The InChIKey is HSEOHCFPBHUTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O4S/c1-12(30-17-8-7-13(22)10-16(17)23)19(27)26-21(31)25-15-5-2-4-14(11-15)24-20(28)18-6-3-9-29-18/h2-12H,1H3,(H,24,28)(H2,25,26,27,31).
What are the key properties of N-[3-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]furan-2-carboxamide?
N-[3-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]furan-2-carboxamide has a molecular weight of 478.36 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 4274390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).