N-[4-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide

C20H16BrN3O3S2 — CID 2279231

IUPACN-[4-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)cc1Br
InChIInChI=1S/C20H16BrN3O3S2/c1-27-16-9-4-12(11-15(16)21)18(25)24-20(28)23-14-7-5-13(6-8-14)22-19(26)17-3-2-10-29-17/h2-11H,1H3,(H,22,26)(H2,23,24,25,28)
InChIKeyVORNTNMTDLODGF-UHFFFAOYSA-N
MW490.40 g/mol
LogP4.90
Rot. Bonds5

About N-[4-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide

N-[4-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide (PubChem CID 2279231) has the molecular formula C20H16BrN3O3S2 and a molecular weight of 490.40 g/mol. Its IUPAC name is N-[4-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
PubChem CID2279231
Molecular FormulaC20H16BrN3O3S2
Molecular Weight490.40 g/mol
Exact Mass488.98
IUPAC NameN-[4-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)cc1Br
InChIInChI=1S/C20H16BrN3O3S2/c1-27-16-9-4-12(11-15(16)21)18(25)24-20(28)23-14-7-5-13(6-8-14)22-19(26)17-3-2-10-29-17/h2-11H,1H3,(H,22,26)(H2,23,24,25,28)
InChIKeyVORNTNMTDLODGF-UHFFFAOYSA-N
XLogP4.90
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.40
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 3143413
N-[4-[(3-bromo-4-ethoxybenzoyl)amino]phenyl]thiophene-2-carboxamide
CID 1341426
3-bromo-4-propan-2-yloxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide
CID 17356072
N-[2-methoxy-4-(naphthalene-2-carbonylcarbamothioylamino)phenyl]thiophene-2-carboxamide
CID 17104933
3-bromo-4-methoxy-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089795
N-[4-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 1048282
3-bromo-4-methoxy-N-(1-thiophen-2-ylethylideneamino)benzamide
CID 5259004
N-[2-methoxy-4-[(3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 22778332
3-bromo-N-[(3-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 4939163
N-[3-[(3-bromo-4-methoxyphenyl)sulfamoyl]-4-methoxyphenyl]thiophene-2-carboxamide
CID 26875602
3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 2294763
3-bromo-N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 1048241

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide (CID 2279231) is N-[4-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide is COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)cc1Br.
What is the InChIKey of N-[4-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide?
The InChIKey is VORNTNMTDLODGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O3S2/c1-27-16-9-4-12(11-15(16)21)18(25)24-20(28)23-14-7-5-13(6-8-14)22-19(26)17-3-2-10-29-17/h2-11H,1H3,(H,22,26)(H2,23,24,25,28).
What are the key properties of N-[4-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide?
N-[4-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide has a molecular weight of 490.40 g/mol, XLogP of 4.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 2279231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).