3,5-dibromo-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-methoxybenzamide

C14H15Br2N5O2S2 — CID 5236414

IUPAC3,5-dibromo-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-methoxybenzamide
SMILESCCSc1nnc(C)n1NC(=S)NC(=O)c1cc(Br)cc(Br)c1OC
InChIInChI=1S/C14H15Br2N5O2S2/c1-4-25-14-19-18-7(2)21(14)20-13(24)17-12(22)9-5-8(15)6-10(16)11(9)23-3/h5-6H,4H2,1-3H3,(H2,17,20,22,24)
InChIKeyFSVCXLCRPLEMPE-UHFFFAOYSA-N
MW509.25 g/mol
LogP3.49
Rot. Bonds5

About 3,5-dibromo-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-methoxybenzamide

3,5-dibromo-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-methoxybenzamide (PubChem CID 5236414) has the molecular formula C14H15Br2N5O2S2 and a molecular weight of 509.25 g/mol. Its IUPAC name is 3,5-dibromo-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound Name3,5-dibromo-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-methoxybenzamide
PubChem CID5236414
Molecular FormulaC14H15Br2N5O2S2
Molecular Weight509.25 g/mol
Exact Mass506.90
IUPAC Name3,5-dibromo-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-methoxybenzamide
SMILESCCSc1nnc(C)n1NC(=S)NC(=O)c1cc(Br)cc(Br)c1OC
InChIInChI=1S/C14H15Br2N5O2S2/c1-4-25-14-19-18-7(2)21(14)20-13(24)17-12(22)9-5-8(15)6-10(16)11(9)23-3/h5-6H,4H2,1-3H3,(H2,17,20,22,24)
InChIKeyFSVCXLCRPLEMPE-UHFFFAOYSA-N
XLogP3.49
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.25
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide
CID 3317623
N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-5-bromo-2-methoxy-3-methylbenzamide
CID 3912696
5-chloro-2-methoxy-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide
CID 4036777
5-(4-chlorophenyl)-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]furan-2-carboxamide
CID 4214638
3,5-dibromo-2-methoxy-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3628487
3,5-dibromo-2-methoxybenzamide
CID 28665425
3,5-dibromo-N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide
CID 17113663
N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,4-dimethoxybenzamide
CID 5191011
3,5-dibromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-methoxybenzamide
CID 3378043
N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 4273193
3,5-dibromo-N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide
CID 17113668
3,5-dibromo-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 26019751

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-methoxybenzamide?
The IUPAC name of 3,5-dibromo-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-methoxybenzamide (CID 5236414) is 3,5-dibromo-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for 3,5-dibromo-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for 3,5-dibromo-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-methoxybenzamide is CCSc1nnc(C)n1NC(=S)NC(=O)c1cc(Br)cc(Br)c1OC.
What is the InChIKey of 3,5-dibromo-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-methoxybenzamide?
The InChIKey is FSVCXLCRPLEMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2N5O2S2/c1-4-25-14-19-18-7(2)21(14)20-13(24)17-12(22)9-5-8(15)6-10(16)11(9)23-3/h5-6H,4H2,1-3H3,(H2,17,20,22,24).
What are the key properties of 3,5-dibromo-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-methoxybenzamide?
3,5-dibromo-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-methoxybenzamide has a molecular weight of 509.25 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 5236414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).