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

C14H10Cl5N3O2S — CID 1119006

IUPACN-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
SMILESO=C(N[C@H](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)/t12-/m1/s1
InChIKeyQHNFAFHDKSFGKO-GFCCVEGCSA-N
MW461.59 g/mol
LogP5.00
Rot. Bonds4

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

N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide (PubChem CID 1119006) has the molecular formula C14H10Cl5N3O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
PubChem CID1119006
Molecular FormulaC14H10Cl5N3O2S
Molecular Weight461.59 g/mol
Exact Mass458.89
IUPAC NameN-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
SMILESO=C(N[C@H](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)/t12-/m1/s1
InChIKeyQHNFAFHDKSFGKO-GFCCVEGCSA-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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Related Compounds

N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]furan-2-carboxamide
CID 1106755
N-[(1R)-2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 1380073
2-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 4640235
5-bromo-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 98132158
2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide
CID 2301575
4-chloro-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3958463
N-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 1380677
2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide
CID 2282708
N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide
CID 2906050
N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 2829926
[[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]amino] 2-phenylacetate
CID 3726397
3-methyl-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]butanamide
CID 3091285

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide?
The IUPAC name of N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide (CID 1119006) is N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide is O=C(N[C@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)c1ccco1.
What is the InChIKey of N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide?
The InChIKey is QHNFAFHDKSFGKO-GFCCVEGCSA-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)/t12-/m1/s1.
What are the key properties of N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide?
N-[(1R)-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-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 1119006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).