N-[4-[C-methyl-N-[(2-nitrobenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide

C20H16N4O4S — CID 4109488

IUPACN-[4-[C-methyl-N-[(2-nitrobenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide
SMILESCC(=NNC(=O)c1ccccc1[N+](=O)[O-])c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C20H16N4O4S/c1-13(22-23-19(25)16-5-2-3-6-17(16)24(27)28)14-8-10-15(11-9-14)21-20(26)18-7-4-12-29-18/h2-12H,1H3,(H,21,26)(H,23,25)
InChIKeyDKMMVWBCXQBLEP-UHFFFAOYSA-N
MW408.44 g/mol
LogP4.06
Rot. Bonds6

About N-[4-[C-methyl-N-[(2-nitrobenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide

N-[4-[C-methyl-N-[(2-nitrobenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide (PubChem CID 4109488) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is N-[4-[C-methyl-N-[(2-nitrobenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[C-methyl-N-[(2-nitrobenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide
PubChem CID4109488
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC NameN-[4-[C-methyl-N-[(2-nitrobenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide
SMILESCC(=NNC(=O)c1ccccc1[N+](=O)[O-])c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C20H16N4O4S/c1-13(22-23-19(25)16-5-2-3-6-17(16)24(27)28)14-8-10-15(11-9-14)21-20(26)18-7-4-12-29-18/h2-12H,1H3,(H,21,26)(H,23,25)
InChIKeyDKMMVWBCXQBLEP-UHFFFAOYSA-N
XLogP4.06
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[N-[(2-fluorobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 4165688
N-[4-(N-benzamido-C-methylcarbonimidoyl)phenyl]thiophene-2-carboxamide
CID 4069311
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-nitrobenzamide
CID 5396796
N-[4-[N-[(4-bromobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 3558400
N-[(E)-1-[4-(thiophene-2-carbonylamino)phenyl]ethylideneamino]-1H-indole-3-carboxamide
CID 19685568
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
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'-(2-nitrobenzoyl)thiophene-2-carbohydrazide
CID 3108599
N-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]phenyl]thiophene-2-carboxamide
CID 4653766
N-[1-(4-ethoxyphenyl)ethylideneamino]-2-nitrobenzamide
CID 840527

Frequently Asked Questions

What is the IUPAC name of N-[4-[C-methyl-N-[(2-nitrobenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[C-methyl-N-[(2-nitrobenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide (CID 4109488) is N-[4-[C-methyl-N-[(2-nitrobenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[C-methyl-N-[(2-nitrobenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[C-methyl-N-[(2-nitrobenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide is CC(=NNC(=O)c1ccccc1[N+](=O)[O-])c1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[4-[C-methyl-N-[(2-nitrobenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is DKMMVWBCXQBLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S/c1-13(22-23-19(25)16-5-2-3-6-17(16)24(27)28)14-8-10-15(11-9-14)21-20(26)18-7-4-12-29-18/h2-12H,1H3,(H,21,26)(H,23,25).
What are the key properties of N-[4-[C-methyl-N-[(2-nitrobenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide?
N-[4-[C-methyl-N-[(2-nitrobenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 408.44 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[C-methyl-N-[(2-nitrobenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 4109488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).