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

C16H16Cl3N3O2S — CID 2829926

IUPACN-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide
SMILESCc1ccc(NC(=S)NC(NC(=O)c2ccco2)C(Cl)(Cl)Cl)c(C)c1
InChIInChI=1S/C16H16Cl3N3O2S/c1-9-5-6-11(10(2)8-9)20-15(25)22-14(16(17,18)19)21-13(23)12-4-3-7-24-12/h3-8,14H,1-2H3,(H,21,23)(H2,20,22,25)
InChIKeyXBTWFVDSPINUEA-UHFFFAOYSA-N
MW420.75 g/mol
LogP4.31
Rot. Bonds4

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

N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide (PubChem CID 2829926) has the molecular formula C16H16Cl3N3O2S and a molecular weight of 420.75 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide
PubChem CID2829926
Molecular FormulaC16H16Cl3N3O2S
Molecular Weight420.75 g/mol
Exact Mass419.00
IUPAC NameN-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide
SMILESCc1ccc(NC(=S)NC(NC(=O)c2ccco2)C(Cl)(Cl)Cl)c(C)c1
InChIInChI=1S/C16H16Cl3N3O2S/c1-9-5-6-11(10(2)8-9)20-15(25)22-14(16(17,18)19)21-13(23)12-4-3-7-24-12/h3-8,14H,1-2H3,(H,21,23)(H2,20,22,25)
InChIKeyXBTWFVDSPINUEA-UHFFFAOYSA-N
XLogP4.31
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.75
LogP ≤ 54.31
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-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 1380677
2-bromo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 3601688
N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]furan-2-carboxamide
CID 1106755
2-chloro-N-[(1R)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide
CID 2305560
4-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 1336631
3-iodo-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 3302009
2,4-dichloro-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 5064195
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
5-bromo-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 3601911
3-methyl-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1106788
4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 1380061

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide (CID 2829926) is N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide is Cc1ccc(NC(=S)NC(NC(=O)c2ccco2)C(Cl)(Cl)Cl)c(C)c1.
What is the InChIKey of N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide?
The InChIKey is XBTWFVDSPINUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3N3O2S/c1-9-5-6-11(10(2)8-9)20-15(25)22-14(16(17,18)19)21-13(23)12-4-3-7-24-12/h3-8,14H,1-2H3,(H,21,23)(H2,20,22,25).
What are the key properties of N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide?
N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide has a molecular weight of 420.75 g/mol, XLogP of 4.31, 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-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 2829926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).