N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide

C23H19Cl2N5O2S2 — CID 17314313

IUPACN-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
SMILESCCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1
InChIInChI=1S/C23H19Cl2N5O2S2/c1-2-19-27-28-23(34-13-14-7-4-3-5-8-14)30(19)29-22(33)26-21(31)18-12-11-17(32-18)15-9-6-10-16(24)20(15)25/h3-12H,2,13H2,1H3,(H2,26,29,31,33)
InChIKeyULEJGBIEECDPDX-UHFFFAOYSA-N
MW532.48 g/mol
LogP5.96
Rot. Bonds7

About N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide

N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide (PubChem CID 17314313) has the molecular formula C23H19Cl2N5O2S2 and a molecular weight of 532.48 g/mol. Its IUPAC name is N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
PubChem CID17314313
Molecular FormulaC23H19Cl2N5O2S2
Molecular Weight532.48 g/mol
Exact Mass531.04
IUPAC NameN-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
SMILESCCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1
InChIInChI=1S/C23H19Cl2N5O2S2/c1-2-19-27-28-23(34-13-14-7-4-3-5-8-14)30(19)29-22(33)26-21(31)18-12-11-17(32-18)15-9-6-10-16(24)20(15)25/h3-12H,2,13H2,1H3,(H2,26,29,31,33)
InChIKeyULEJGBIEECDPDX-UHFFFAOYSA-N
XLogP5.96
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.48
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide (CID 17314313) is N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide is CCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1.
What is the InChIKey of N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide?
The InChIKey is ULEJGBIEECDPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N5O2S2/c1-2-19-27-28-23(34-13-14-7-4-3-5-8-14)30(19)29-22(33)26-21(31)18-12-11-17(32-18)15-9-6-10-16(24)20(15)25/h3-12H,2,13H2,1H3,(H2,26,29,31,33).
What are the key properties of N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide?
N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide has a molecular weight of 532.48 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 17314313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).