N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide

C14H10Cl5N3O2S — CID 3094959

IUPACN-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
SMILESO=C(NC(NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)c1ccco1
InChIInChI=1S/C14H10Cl5N3O2S/c15-8-4-3-7(6-9(8)16)20-13(25)22-12(14(17,18)19)21-11(23)10-2-1-5-24-10/h1-6,12H,(H,21,23)(H2,20,22,25)
InChIKeyQHNFAFHDKSFGKO-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.00
Rot. Bonds4

About N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide

N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide (PubChem CID 3094959) has the molecular formula C14H10Cl5N3O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
PubChem CID3094959
Molecular FormulaC14H10Cl5N3O2S
Molecular Weight461.59 g/mol
Exact Mass458.89
IUPAC NameN-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
SMILESO=C(NC(NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)c1ccco1
InChIInChI=1S/C14H10Cl5N3O2S/c15-8-4-3-7(6-9(8)16)20-13(25)22-12(14(17,18)19)21-11(23)10-2-1-5-24-10/h1-6,12H,(H,21,23)(H2,20,22,25)
InChIKeyQHNFAFHDKSFGKO-UHFFFAOYSA-N
XLogP5.00
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide (CID 3094959) is N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide is O=C(NC(NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)c1ccco1.
What is the InChIKey of N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide?
The InChIKey is QHNFAFHDKSFGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl5N3O2S/c15-8-4-3-7(6-9(8)16)20-13(25)22-12(14(17,18)19)21-11(23)10-2-1-5-24-10/h1-6,12H,(H,21,23)(H2,20,22,25).
What are the key properties of N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide?
N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide has a molecular weight of 461.59 g/mol, XLogP of 5.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 3094959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).