N-[3-[N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide

C24H25N3O2S — CID 1000066

IUPACN-[3-[N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
SMILESCC(=NNC(=O)c1ccc(C(C)(C)C)cc1)c1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C24H25N3O2S/c1-16(26-27-22(28)17-10-12-19(13-11-17)24(2,3)4)18-7-5-8-20(15-18)25-23(29)21-9-6-14-30-21/h5-15H,1-4H3,(H,25,29)(H,27,28)
InChIKeyGUYLUJYZHWSTGU-UHFFFAOYSA-N
MW419.55 g/mol
LogP5.45
Rot. Bonds5

About N-[3-[N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide

N-[3-[N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide (PubChem CID 1000066) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[3-[N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
PubChem CID1000066
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC NameN-[3-[N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
SMILESCC(=NNC(=O)c1ccc(C(C)(C)C)cc1)c1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C24H25N3O2S/c1-16(26-27-22(28)17-10-12-19(13-11-17)24(2,3)4)18-7-5-8-20(15-18)25-23(29)21-9-6-14-30-21/h5-15H,1-4H3,(H,25,29)(H,27,28)
InChIKeyGUYLUJYZHWSTGU-UHFFFAOYSA-N
XLogP5.45
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.45
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-[3-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 4300167
N-[4-(N-benzamido-C-methylcarbonimidoyl)phenyl]thiophene-2-carboxamide
CID 4069311
N-[1-[3-(thiophene-2-carbonylamino)phenyl]ethylideneamino]pyridine-2-carboxamide
CID 4622644
N-[4-[N-[(4-bromobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 3558400
N-[3-[(Z)-N-[(5-chloro-2-methoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 6011924
N-[4-[C-methyl-N-[(3,4,5-trihydroxybenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide
CID 3654494
3-methyl-N-[4-[(1-thiophen-2-ylethylideneamino)carbamoyl]phenyl]benzamide
CID 3329054
N-[(Z)-1-(3-acetamidophenyl)ethylideneamino]-4-hydroxybenzamide
CID 6217170
N-[(Z)-1-thiophen-2-ylethylideneamino]-4-(trifluoromethyl)benzamide
CID 6382408
4-N-[(E)-1-(3-acetamidophenyl)ethylideneamino]benzene-1,4-dicarboxamide
CID 17349534
N-[3-[(Z)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 6264160
N-[(Z)-1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]thiophene-2-carboxamide
CID 6149852

Frequently Asked Questions

What is the IUPAC name of N-[3-[N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide (CID 1000066) is N-[3-[N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide is CC(=NNC(=O)c1ccc(C(C)(C)C)cc1)c1cccc(NC(=O)c2cccs2)c1.
What is the InChIKey of N-[3-[N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is GUYLUJYZHWSTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-16(26-27-22(28)17-10-12-19(13-11-17)24(2,3)4)18-7-5-8-20(15-18)25-23(29)21-9-6-14-30-21/h5-15H,1-4H3,(H,25,29)(H,27,28).
What are the key properties of N-[3-[N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide?
N-[3-[N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 419.55 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 1000066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).