4-bromo-N-[(1S)-2,2,2-trichloro-1-(1H-1,2,4-triazol-5-ylcarbamothioylamino)ethyl]benzamide

C12H10BrCl3N6OS — CID 2302843

IUPAC4-bromo-N-[(1S)-2,2,2-trichloro-1-(1H-1,2,4-triazol-5-ylcarbamothioylamino)ethyl]benzamide
SMILESO=C(N[C@@H](NC(=S)Nc1ncn[nH]1)C(Cl)(Cl)Cl)c1ccc(Br)cc1
InChIInChI=1S/C12H10BrCl3N6OS/c13-7-3-1-6(2-4-7)8(23)19-9(12(14,15)16)20-11(24)21-10-17-5-18-22-10/h1-5,9H,(H,19,23)(H3,17,18,20,21,22,24)/t9-/m0/s1
InChIKeyVAYRHKMCBCLPSP-VIFPVBQESA-N
MW472.58 g/mol
LogP2.98
Rot. Bonds4

About 4-bromo-N-[(1S)-2,2,2-trichloro-1-(1H-1,2,4-triazol-5-ylcarbamothioylamino)ethyl]benzamide

4-bromo-N-[(1S)-2,2,2-trichloro-1-(1H-1,2,4-triazol-5-ylcarbamothioylamino)ethyl]benzamide (PubChem CID 2302843) has the molecular formula C12H10BrCl3N6OS and a molecular weight of 472.58 g/mol. Its IUPAC name is 4-bromo-N-[(1S)-2,2,2-trichloro-1-(1H-1,2,4-triazol-5-ylcarbamothioylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(1S)-2,2,2-trichloro-1-(1H-1,2,4-triazol-5-ylcarbamothioylamino)ethyl]benzamide
PubChem CID2302843
Molecular FormulaC12H10BrCl3N6OS
Molecular Weight472.58 g/mol
Exact Mass469.89
IUPAC Name4-bromo-N-[(1S)-2,2,2-trichloro-1-(1H-1,2,4-triazol-5-ylcarbamothioylamino)ethyl]benzamide
SMILESO=C(N[C@@H](NC(=S)Nc1ncn[nH]1)C(Cl)(Cl)Cl)c1ccc(Br)cc1
InChIInChI=1S/C12H10BrCl3N6OS/c13-7-3-1-6(2-4-7)8(23)19-9(12(14,15)16)20-11(24)21-10-17-5-18-22-10/h1-5,9H,(H,19,23)(H3,17,18,20,21,22,24)/t9-/m0/s1
InChIKeyVAYRHKMCBCLPSP-VIFPVBQESA-N
XLogP2.98
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 52.98
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

4-bromo-N-[(1S)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 2302489
N-[(1S)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98115555
4-bromo-N-[2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3780337
4-bromo-N-[(1R)-2,2,2-trichloro-1-[(2,4-dibromo-6-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 99662280
4-bromo-N-[2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 3815950
4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2302498
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide
CID 1101114
4-chloro-N-[2,2,2-trichloro-1-[(2,6-dibromo-4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 4239677
N-[(1R)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98129832
N-[(1S)-1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-iodobenzamide
CID 98129831
4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 2305777

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1S)-2,2,2-trichloro-1-(1H-1,2,4-triazol-5-ylcarbamothioylamino)ethyl]benzamide?
The IUPAC name of 4-bromo-N-[(1S)-2,2,2-trichloro-1-(1H-1,2,4-triazol-5-ylcarbamothioylamino)ethyl]benzamide (CID 2302843) is 4-bromo-N-[(1S)-2,2,2-trichloro-1-(1H-1,2,4-triazol-5-ylcarbamothioylamino)ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[(1S)-2,2,2-trichloro-1-(1H-1,2,4-triazol-5-ylcarbamothioylamino)ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[(1S)-2,2,2-trichloro-1-(1H-1,2,4-triazol-5-ylcarbamothioylamino)ethyl]benzamide is O=C(N[C@@H](NC(=S)Nc1ncn[nH]1)C(Cl)(Cl)Cl)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(1S)-2,2,2-trichloro-1-(1H-1,2,4-triazol-5-ylcarbamothioylamino)ethyl]benzamide?
The InChIKey is VAYRHKMCBCLPSP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H10BrCl3N6OS/c13-7-3-1-6(2-4-7)8(23)19-9(12(14,15)16)20-11(24)21-10-17-5-18-22-10/h1-5,9H,(H,19,23)(H3,17,18,20,21,22,24)/t9-/m0/s1.
What are the key properties of 4-bromo-N-[(1S)-2,2,2-trichloro-1-(1H-1,2,4-triazol-5-ylcarbamothioylamino)ethyl]benzamide?
4-bromo-N-[(1S)-2,2,2-trichloro-1-(1H-1,2,4-triazol-5-ylcarbamothioylamino)ethyl]benzamide has a molecular weight of 472.58 g/mol, XLogP of 2.98, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1S)-2,2,2-trichloro-1-(1H-1,2,4-triazol-5-ylcarbamothioylamino)ethyl]benzamide is sourced from PubChem (CID 2302843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).