N-[(1R)-2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]furan-2-carboxamide

C14H12Cl3N3O3S — CID 1380073

IUPACN-[(1R)-2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]furan-2-carboxamide
SMILESO=C(N[C@H](NC(=S)Nc1cccc(O)c1)C(Cl)(Cl)Cl)c1ccco1
InChIInChI=1S/C14H12Cl3N3O3S/c15-14(16,17)12(19-11(22)10-5-2-6-23-10)20-13(24)18-8-3-1-4-9(21)7-8/h1-7,12,21H,(H,19,22)(H2,18,20,24)/t12-/m1/s1
InChIKeyCSBQQUZWNFTBOD-GFCCVEGCSA-N
MW408.69 g/mol
LogP3.40
Rot. Bonds4

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

N-[(1R)-2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]furan-2-carboxamide (PubChem CID 1380073) has the molecular formula C14H12Cl3N3O3S and a molecular weight of 408.69 g/mol. Its IUPAC name is N-[(1R)-2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]furan-2-carboxamide
PubChem CID1380073
Molecular FormulaC14H12Cl3N3O3S
Molecular Weight408.69 g/mol
Exact Mass406.97
IUPAC NameN-[(1R)-2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]furan-2-carboxamide
SMILESO=C(N[C@H](NC(=S)Nc1cccc(O)c1)C(Cl)(Cl)Cl)c1ccco1
InChIInChI=1S/C14H12Cl3N3O3S/c15-14(16,17)12(19-11(22)10-5-2-6-23-10)20-13(24)18-8-3-1-4-9(21)7-8/h1-7,12,21H,(H,19,22)(H2,18,20,24)/t12-/m1/s1
InChIKeyCSBQQUZWNFTBOD-GFCCVEGCSA-N
XLogP3.40
TPSA86.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.69
LogP ≤ 53.40
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'}

Analyze N-[(1R)-2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 1119006
N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]furan-2-carboxamide
CID 1106755
2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2829995
2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]propanamide
CID 2829951
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-(3-hydroxyanilino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 78783328
N-[(1R)-2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 1048539
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide
CID 1101114
N-[(1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]furan-2-carboxamide
CID 723261
3-[[(1R)-2,2,2-trichloro-1-(phenylmethoxycarbonylamino)ethyl]carbamothioylamino]benzoic acid
CID 2268701

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]furan-2-carboxamide?
The IUPAC name of N-[(1R)-2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]furan-2-carboxamide (CID 1380073) is N-[(1R)-2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[(1R)-2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[(1R)-2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]furan-2-carboxamide is O=C(N[C@H](NC(=S)Nc1cccc(O)c1)C(Cl)(Cl)Cl)c1ccco1.
What is the InChIKey of N-[(1R)-2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]furan-2-carboxamide?
The InChIKey is CSBQQUZWNFTBOD-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H12Cl3N3O3S/c15-14(16,17)12(19-11(22)10-5-2-6-23-10)20-13(24)18-8-3-1-4-9(21)7-8/h1-7,12,21H,(H,19,22)(H2,18,20,24)/t12-/m1/s1.
What are the key properties of N-[(1R)-2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]furan-2-carboxamide?
N-[(1R)-2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]furan-2-carboxamide has a molecular weight of 408.69 g/mol, XLogP of 3.40, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 1380073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).