5-(3-chloro-4-methylphenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide

C20H13ClF3IN2O2S — CID 17317037

IUPAC5-(3-chloro-4-methylphenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(I)cc3C(F)(F)F)o2)cc1Cl
InChIInChI=1S/C20H13ClF3IN2O2S/c1-10-2-3-11(8-14(10)21)16-6-7-17(29-16)18(28)27-19(30)26-15-5-4-12(25)9-13(15)20(22,23)24/h2-9H,1H3,(H2,26,27,28,30)
InChIKeyQYUZJFNCBFIUDE-UHFFFAOYSA-N
MW564.75 g/mol
LogP6.66
Rot. Bonds3

About 5-(3-chloro-4-methylphenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide

5-(3-chloro-4-methylphenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 17317037) has the molecular formula C20H13ClF3IN2O2S and a molecular weight of 564.75 g/mol. Its IUPAC name is 5-(3-chloro-4-methylphenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(3-chloro-4-methylphenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
PubChem CID17317037
Molecular FormulaC20H13ClF3IN2O2S
Molecular Weight564.75 g/mol
Exact Mass563.94
IUPAC Name5-(3-chloro-4-methylphenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(I)cc3C(F)(F)F)o2)cc1Cl
InChIInChI=1S/C20H13ClF3IN2O2S/c1-10-2-3-11(8-14(10)21)16-6-7-17(29-16)18(28)27-19(30)26-15-5-4-12(25)9-13(15)20(22,23)24/h2-9H,1H3,(H2,26,27,28,30)
InChIKeyQYUZJFNCBFIUDE-UHFFFAOYSA-N
XLogP6.66
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.75
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-chlorophenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3915278
N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3893261
5-(3-chloro-4-methylphenyl)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide
CID 22780591
3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]carbamothioylamino]-2-methylbenzoic acid
CID 22778933
N-(2-chloro-4-iodophenyl)-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3580369
5-(3-chloro-4-methylphenyl)-N-(quinolin-8-ylcarbamothioyl)furan-2-carboxamide
CID 5206936
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 17114714
5-bromo-2-chloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3506644
N-[(5-bromo-2-pyridinyl)carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 4047498
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-ethyl-4-iodophenyl)carbamothioyl]prop-2-enamide
CID 21169618
N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17315310
2-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-5-iodobenzamide
CID 43866285

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methylphenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(3-chloro-4-methylphenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide (CID 17317037) is 5-(3-chloro-4-methylphenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(3-chloro-4-methylphenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(3-chloro-4-methylphenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide is Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(I)cc3C(F)(F)F)o2)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-methylphenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is QYUZJFNCBFIUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3IN2O2S/c1-10-2-3-11(8-14(10)21)16-6-7-17(29-16)18(28)27-19(30)26-15-5-4-12(25)9-13(15)20(22,23)24/h2-9H,1H3,(H2,26,27,28,30).
What are the key properties of 5-(3-chloro-4-methylphenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide?
5-(3-chloro-4-methylphenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 564.75 g/mol, XLogP of 6.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methylphenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17317037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).