N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]furan-2-carboxamide

C16H15Cl3N4O3S — CID 1106755

IUPACN-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]furan-2-carboxamide
SMILESCC(=O)Nc1ccc(NC(=S)N[C@@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H15Cl3N4O3S/c1-9(24)20-10-4-6-11(7-5-10)21-15(27)23-14(16(17,18)19)22-13(25)12-3-2-8-26-12/h2-8,14H,1H3,(H,20,24)(H,22,25)(H2,21,23,27)/t14-/m1/s1
InChIKeyDRCZNVQJVYSUGH-CQSZACIVSA-N
MW449.75 g/mol
LogP3.65
Rot. Bonds5

About N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]furan-2-carboxamide

N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]furan-2-carboxamide (PubChem CID 1106755) has the molecular formula C16H15Cl3N4O3S and a molecular weight of 449.75 g/mol. Its IUPAC name is N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]furan-2-carboxamide
PubChem CID1106755
Molecular FormulaC16H15Cl3N4O3S
Molecular Weight449.75 g/mol
Exact Mass447.99
IUPAC NameN-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]furan-2-carboxamide
SMILESCC(=O)Nc1ccc(NC(=S)N[C@@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H15Cl3N4O3S/c1-9(24)20-10-4-6-11(7-5-10)21-15(27)23-14(16(17,18)19)22-13(25)12-3-2-8-26-12/h2-8,14H,1H3,(H,20,24)(H,22,25)(H2,21,23,27)/t14-/m1/s1
InChIKeyDRCZNVQJVYSUGH-CQSZACIVSA-N
XLogP3.65
TPSA95.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.75
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Related Compounds

N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 1119006
N-[(1R)-2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 1380073
N-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 1380677
N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 2829926
N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2830638
benzyl N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 2831119
N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 1048539
N-[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]furan-2-carboxamide
CID 2534154
N-[2,2,2-trichloro-1-(4-fluoroanilino)ethyl]furan-2-carboxamide
CID 2887246
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
(Z)-N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 92846953
N-[(1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]furan-2-carboxamide
CID 723261

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]furan-2-carboxamide?
The IUPAC name of N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]furan-2-carboxamide (CID 1106755) is N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]furan-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]furan-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]furan-2-carboxamide is CC(=O)Nc1ccc(NC(=S)N[C@@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]furan-2-carboxamide?
The InChIKey is DRCZNVQJVYSUGH-CQSZACIVSA-N. The full InChI is InChI=1S/C16H15Cl3N4O3S/c1-9(24)20-10-4-6-11(7-5-10)21-15(27)23-14(16(17,18)19)22-13(25)12-3-2-8-26-12/h2-8,14H,1H3,(H,20,24)(H,22,25)(H2,21,23,27)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]furan-2-carboxamide?
N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]furan-2-carboxamide has a molecular weight of 449.75 g/mol, XLogP of 3.65, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]furan-2-carboxamide is sourced from PubChem (CID 1106755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).