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

C25H26BrN3O3S2 — CID 4956070

IUPAC5-benzyl-2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2sc(Cc3ccccc3)c(C)c2C(N)=O)cc1Br
InChIInChI=1S/C25H26BrN3O3S2/c1-3-4-12-32-19-11-10-17(14-18(19)26)23(31)28-25(33)29-24-21(22(27)30)15(2)20(34-24)13-16-8-6-5-7-9-16/h5-11,14H,3-4,12-13H2,1-2H3,(H2,27,30)(H2,28,29,31,33)
InChIKeyADELDZFHJJWTGF-UHFFFAOYSA-N
MW560.54 g/mol
LogP5.81
Rot. Bonds9

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

5-benzyl-2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide (PubChem CID 4956070) has the molecular formula C25H26BrN3O3S2 and a molecular weight of 560.54 g/mol. Its IUPAC name is 5-benzyl-2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide
PubChem CID4956070
Molecular FormulaC25H26BrN3O3S2
Molecular Weight560.54 g/mol
Exact Mass559.06
IUPAC Name5-benzyl-2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2sc(Cc3ccccc3)c(C)c2C(N)=O)cc1Br
InChIInChI=1S/C25H26BrN3O3S2/c1-3-4-12-32-19-11-10-17(14-18(19)26)23(31)28-25(33)29-24-21(22(27)30)15(2)20(34-24)13-16-8-6-5-7-9-16/h5-11,14H,3-4,12-13H2,1-2H3,(H2,27,30)(H2,28,29,31,33)
InChIKeyADELDZFHJJWTGF-UHFFFAOYSA-N
XLogP5.81
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.54
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-benzyl-2-[(5-bromo-2-butoxybenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide
CID 17350440
5-benzyl-2-[(3-bromobenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide
CID 54791757
5-benzyl-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxamide
CID 1323704
2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17343005
2-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17072994
N-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)carbamothioyl]furan-2-carboxamide
CID 4631871
ethyl 2-[(3-bromo-4-hexoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4959751
2-[(4-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 4936611
2-[(3-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 4957072
3-bromo-4-butoxy-N-carbamothioylbenzamide
CID 4956263
methyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate
CID 4956083
5-benzyl-4-methyl-2-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide
CID 4636123

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide?
The IUPAC name of 5-benzyl-2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide (CID 4956070) is 5-benzyl-2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide.
What is the SMILES notation for 5-benzyl-2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide?
The canonical SMILES for 5-benzyl-2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide is CCCCOc1ccc(C(=O)NC(=S)Nc2sc(Cc3ccccc3)c(C)c2C(N)=O)cc1Br.
What is the InChIKey of 5-benzyl-2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide?
The InChIKey is ADELDZFHJJWTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN3O3S2/c1-3-4-12-32-19-11-10-17(14-18(19)26)23(31)28-25(33)29-24-21(22(27)30)15(2)20(34-24)13-16-8-6-5-7-9-16/h5-11,14H,3-4,12-13H2,1-2H3,(H2,27,30)(H2,28,29,31,33).
What are the key properties of 5-benzyl-2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide?
5-benzyl-2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide has a molecular weight of 560.54 g/mol, XLogP of 5.81, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 4956070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).