N-[4-[N-[(4-bromobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide

C20H16BrN3O2S — CID 3558400

IUPACN-[4-[N-[(4-bromobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
SMILESCC(=NNC(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C20H16BrN3O2S/c1-13(23-24-19(25)15-4-8-16(21)9-5-15)14-6-10-17(11-7-14)22-20(26)18-3-2-12-27-18/h2-12H,1H3,(H,22,26)(H,24,25)
InChIKeyXJSZRABNLCHUCC-UHFFFAOYSA-N
MW442.34 g/mol
LogP4.92
Rot. Bonds5

About N-[4-[N-[(4-bromobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide

N-[4-[N-[(4-bromobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide (PubChem CID 3558400) has the molecular formula C20H16BrN3O2S and a molecular weight of 442.34 g/mol. Its IUPAC name is N-[4-[N-[(4-bromobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[N-[(4-bromobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
PubChem CID3558400
Molecular FormulaC20H16BrN3O2S
Molecular Weight442.34 g/mol
Exact Mass441.01
IUPAC NameN-[4-[N-[(4-bromobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
SMILESCC(=NNC(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C20H16BrN3O2S/c1-13(23-24-19(25)15-4-8-16(21)9-5-15)14-6-10-17(11-7-14)22-20(26)18-3-2-12-27-18/h2-12H,1H3,(H,22,26)(H,24,25)
InChIKeyXJSZRABNLCHUCC-UHFFFAOYSA-N
XLogP4.92
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(N-benzamido-C-methylcarbonimidoyl)phenyl]thiophene-2-carboxamide
CID 4069311
N-[4-[C-methyl-N-[(3,4,5-trihydroxybenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide
CID 3654494
N-[(Z)-1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]thiophene-2-carboxamide
CID 6149852
4-benzamido-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide
CID 6272222
4-acetamido-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide
CID 6134709
N-[4-[N-[(2-fluorobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 4165688
N-[4-[N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 5099209
5-methyl-N-[1-[4-(thiophene-2-carbonylamino)phenyl]ethylideneamino]furan-2-carboxamide
CID 5075954
N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]thiophene-2-carboxamide
CID 4653766
N-[3-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 4300167
N-[4-[C-methyl-N-(pentanoylamino)carbonimidoyl]phenyl]thiophene-2-carboxamide
CID 3258777
N-[3-[N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 1000066

Frequently Asked Questions

What is the IUPAC name of N-[4-[N-[(4-bromobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[N-[(4-bromobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide (CID 3558400) is N-[4-[N-[(4-bromobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[N-[(4-bromobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[N-[(4-bromobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide is CC(=NNC(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[4-[N-[(4-bromobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is XJSZRABNLCHUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O2S/c1-13(23-24-19(25)15-4-8-16(21)9-5-15)14-6-10-17(11-7-14)22-20(26)18-3-2-12-27-18/h2-12H,1H3,(H,22,26)(H,24,25).
What are the key properties of N-[4-[N-[(4-bromobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide?
N-[4-[N-[(4-bromobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 442.34 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[N-[(4-bromobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 3558400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).