5-bromo-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide

C15H13BrCl3N3O2S — CID 92640847

IUPAC5-bromo-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide
SMILESCc1ccccc1NC(=S)N[C@@H](NC(=O)c1ccc(Br)o1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H13BrCl3N3O2S/c1-8-4-2-3-5-9(8)20-14(25)22-13(15(17,18)19)21-12(23)10-6-7-11(16)24-10/h2-7,13H,1H3,(H,21,23)(H2,20,22,25)/t13-/m1/s1
InChIKeyXEQPAVFAWVHMRS-CYBMUJFWSA-N
MW485.62 g/mol
LogP4.76
Rot. Bonds4

About 5-bromo-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide

5-bromo-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide (PubChem CID 92640847) has the molecular formula C15H13BrCl3N3O2S and a molecular weight of 485.62 g/mol. Its IUPAC name is 5-bromo-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide
PubChem CID92640847
Molecular FormulaC15H13BrCl3N3O2S
Molecular Weight485.62 g/mol
Exact Mass482.90
IUPAC Name5-bromo-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide
SMILESCc1ccccc1NC(=S)N[C@@H](NC(=O)c1ccc(Br)o1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H13BrCl3N3O2S/c1-8-4-2-3-5-9(8)20-14(25)22-13(15(17,18)19)21-12(23)10-6-7-11(16)24-10/h2-7,13H,1H3,(H,21,23)(H2,20,22,25)/t13-/m1/s1
InChIKeyXEQPAVFAWVHMRS-CYBMUJFWSA-N
XLogP4.76
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 54.76
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

5-bromo-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 3601911
2-methyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2829994
3-bromo-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 3731670
5-bromo-N-[(1S)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 98132158
2,2-dimethyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]propanamide
CID 2830614
2-chloro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 3249417
3-methyl-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1106788
3-chloro-N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 7025535
2-fluoro-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 3641256
2-methyl-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2829996
N-[(1S)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518184
N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide
CID 2829926

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide (CID 92640847) is 5-bromo-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide is Cc1ccccc1NC(=S)N[C@@H](NC(=O)c1ccc(Br)o1)C(Cl)(Cl)Cl.
What is the InChIKey of 5-bromo-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide?
The InChIKey is XEQPAVFAWVHMRS-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H13BrCl3N3O2S/c1-8-4-2-3-5-9(8)20-14(25)22-13(15(17,18)19)21-12(23)10-6-7-11(16)24-10/h2-7,13H,1H3,(H,21,23)(H2,20,22,25)/t13-/m1/s1.
What are the key properties of 5-bromo-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide?
5-bromo-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide has a molecular weight of 485.62 g/mol, XLogP of 4.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 92640847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).