5-benzyl-2-[(3-bromobenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide

C21H18BrN3O2S2 — CID 54791757

IUPAC5-benzyl-2-[(3-bromobenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide
SMILESCc1c(Cc2ccccc2)sc(NC(=S)NC(=O)c2cccc(Br)c2)c1C(N)=O
InChIInChI=1S/C21H18BrN3O2S2/c1-12-16(10-13-6-3-2-4-7-13)29-20(17(12)18(23)26)25-21(28)24-19(27)14-8-5-9-15(22)11-14/h2-9,11H,10H2,1H3,(H2,23,26)(H2,24,25,27,28)
InChIKeyFMVWNKPUDJFJAU-UHFFFAOYSA-N
MW488.43 g/mol
LogP4.64
Rot. Bonds5

About 5-benzyl-2-[(3-bromobenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide

5-benzyl-2-[(3-bromobenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide (PubChem CID 54791757) has the molecular formula C21H18BrN3O2S2 and a molecular weight of 488.43 g/mol. Its IUPAC name is 5-benzyl-2-[(3-bromobenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-2-[(3-bromobenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide
PubChem CID54791757
Molecular FormulaC21H18BrN3O2S2
Molecular Weight488.43 g/mol
Exact Mass487.00
IUPAC Name5-benzyl-2-[(3-bromobenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide
SMILESCc1c(Cc2ccccc2)sc(NC(=S)NC(=O)c2cccc(Br)c2)c1C(N)=O
InChIInChI=1S/C21H18BrN3O2S2/c1-12-16(10-13-6-3-2-4-7-13)29-20(17(12)18(23)26)25-21(28)24-19(27)14-8-5-9-15(22)11-14/h2-9,11H,10H2,1H3,(H2,23,26)(H2,24,25,27,28)
InChIKeyFMVWNKPUDJFJAU-UHFFFAOYSA-N
XLogP4.64
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-benzyl-2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide
CID 4956070
5-benzyl-2-[(5-bromo-2-butoxybenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide
CID 17350440
N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]furan-2-carboxamide
CID 4631871
5-benzyl-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxamide
CID 1323704
5-benzyl-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide
CID 3418422
N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 3401255
5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4-methylthiophene-3-carboxamide
CID 4509123
4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide
CID 4955273
5-benzyl-4-methyl-2-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide
CID 4636123
5-benzyl-4-methyl-2-[(2-naphthalen-1-yloxyacetyl)carbamothioylamino]thiophene-3-carboxamide
CID 3394757
5-benzyl-4-methyl-2-[(2-naphthalen-2-yloxyacetyl)carbamothioylamino]thiophene-3-carboxamide
CID 4630980
5-benzyl-2-[(4-tert-butylbenzoyl)amino]-4-methylthiophene-3-carboxamide
CID 1013520

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[(3-bromobenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide?
The IUPAC name of 5-benzyl-2-[(3-bromobenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide (CID 54791757) is 5-benzyl-2-[(3-bromobenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide.
What is the SMILES notation for 5-benzyl-2-[(3-bromobenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide?
The canonical SMILES for 5-benzyl-2-[(3-bromobenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide is Cc1c(Cc2ccccc2)sc(NC(=S)NC(=O)c2cccc(Br)c2)c1C(N)=O.
What is the InChIKey of 5-benzyl-2-[(3-bromobenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide?
The InChIKey is FMVWNKPUDJFJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O2S2/c1-12-16(10-13-6-3-2-4-7-13)29-20(17(12)18(23)26)25-21(28)24-19(27)14-8-5-9-15(22)11-14/h2-9,11H,10H2,1H3,(H2,23,26)(H2,24,25,27,28).
What are the key properties of 5-benzyl-2-[(3-bromobenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide?
5-benzyl-2-[(3-bromobenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide has a molecular weight of 488.43 g/mol, XLogP of 4.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[(3-bromobenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 54791757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).