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

C15H17N3O2S — CID 76932895

IUPACN-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(C(N)=NO)cc2)sc1C
InChIInChI=1S/C15H17N3O2S/c1-9-7-13(21-10(9)2)15(19)17-8-11-3-5-12(6-4-11)14(16)18-20/h3-7,20H,8H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeyTYJPJPMCTUBIER-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.39
Rot. Bonds4

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

N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide (PubChem CID 76932895) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide
PubChem CID76932895
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC NameN-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(C(N)=NO)cc2)sc1C
InChIInChI=1S/C15H17N3O2S/c1-9-7-13(21-10(9)2)15(19)17-8-11-3-5-12(6-4-11)14(16)18-20/h3-7,20H,8H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeyTYJPJPMCTUBIER-UHFFFAOYSA-N
XLogP2.39
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.39
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-[[4-(hydroxymethyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide
CID 107231462
N-[(4-cyanophenyl)methyl]-4,5-dimethylthiophene-2-carboxamide
CID 60736885
N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-4,5-dimethylthiophene-2-carboxamide
CID 77061535
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylbenzamide
CID 76932844
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylfuran-2-carboxamide
CID 76932847
2,5-dibromo-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]thiophene-3-carboxamide
CID 107965172
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylfuran-3-carboxamide
CID 76932639
methyl 4-[[(4-amino-5-methylthiophene-2-carbonyl)amino]methyl]benzoate
CID 61113252
N-[[3-(chloromethyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide
CID 113272815
3-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methylphenyl)methyl]benzamide
CID 43156132
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-6-methylpyridine-2-carboxamide
CID 76939160
4,5-dimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiophene-2-carboxamide
CID 31445799

Frequently Asked Questions

What is the IUPAC name of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide?
The IUPAC name of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide (CID 76932895) is N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide.
What is the SMILES notation for N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide?
The canonical SMILES for N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide is Cc1cc(C(=O)NCc2ccc(C(N)=NO)cc2)sc1C.
What is the InChIKey of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide?
The InChIKey is TYJPJPMCTUBIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-9-7-13(21-10(9)2)15(19)17-8-11-3-5-12(6-4-11)14(16)18-20/h3-7,20H,8H2,1-2H3,(H2,16,18)(H,17,19).
What are the key properties of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide?
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide has a molecular weight of 303.39 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 76932895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).