N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-4,5-dimethylthiophene-2-carboxamide

C15H17N3O2S — CID 77061535

IUPACN-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-4,5-dimethylthiophene-2-carboxamide
SMILESCc1ccc(C(N)=NO)cc1NC(=O)c1cc(C)c(C)s1
InChIInChI=1S/C15H17N3O2S/c1-8-4-5-11(14(16)18-20)7-12(8)17-15(19)13-6-9(2)10(3)21-13/h4-7,20H,1-3H3,(H2,16,18)(H,17,19)
InChIKeyBMSYNSJFOBCYIA-UHFFFAOYSA-N
MW303.39 g/mol
LogP3.02
Rot. Bonds3

About N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-4,5-dimethylthiophene-2-carboxamide

N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-4,5-dimethylthiophene-2-carboxamide (PubChem CID 77061535) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-4,5-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-4,5-dimethylthiophene-2-carboxamide
PubChem CID77061535
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC NameN-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-4,5-dimethylthiophene-2-carboxamide
SMILESCc1ccc(C(N)=NO)cc1NC(=O)c1cc(C)c(C)s1
InChIInChI=1S/C15H17N3O2S/c1-8-4-5-11(14(16)18-20)7-12(8)17-15(19)13-6-9(2)10(3)21-13/h4-7,20H,1-3H3,(H2,16,18)(H,17,19)
InChIKeyBMSYNSJFOBCYIA-UHFFFAOYSA-N
XLogP3.02
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-carbamothioyl-2-methylphenyl)-4,5-dimethylthiophene-2-carboxamide
CID 65238953
N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-4-iodobenzamide
CID 76935496
N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]furan-3-carboxamide
CID 76935512
4-bromo-N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]benzamide
CID 76935592
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide
CID 76932895
5-bromo-N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylthiophene-2-carboxamide
CID 107809904
3-bromo-N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]benzamide
CID 76935570
ethyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate
CID 76935517
N-[2-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-4,5-dimethylthiophene-2-carboxamide
CID 77061609
N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 77112237
N-(5-bromo-2-methylphenyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43806257
N-(5-chloro-2-methylphenyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43333228

Frequently Asked Questions

What is the IUPAC name of N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-4,5-dimethylthiophene-2-carboxamide?
The IUPAC name of N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-4,5-dimethylthiophene-2-carboxamide (CID 77061535) is N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-4,5-dimethylthiophene-2-carboxamide.
What is the SMILES notation for N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-4,5-dimethylthiophene-2-carboxamide?
The canonical SMILES for N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-4,5-dimethylthiophene-2-carboxamide is Cc1ccc(C(N)=NO)cc1NC(=O)c1cc(C)c(C)s1.
What is the InChIKey of N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-4,5-dimethylthiophene-2-carboxamide?
The InChIKey is BMSYNSJFOBCYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-8-4-5-11(14(16)18-20)7-12(8)17-15(19)13-6-9(2)10(3)21-13/h4-7,20H,1-3H3,(H2,16,18)(H,17,19).
What are the key properties of N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-4,5-dimethylthiophene-2-carboxamide?
N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-4,5-dimethylthiophene-2-carboxamide has a molecular weight of 303.39 g/mol, XLogP of 3.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-4,5-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 77061535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).