N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide

C12H19N3O2S — CID 77061716

IUPACN-[(4,5-dimethylthiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(C(=O)NCc1cc(C)c(C)s1)C(N)=NO
InChIInChI=1S/C12H19N3O2S/c1-4-10(11(13)15-17)12(16)14-6-9-5-7(2)8(3)18-9/h5,10,17H,4,6H2,1-3H3,(H2,13,15)(H,14,16)
InChIKeyXJYXEOINUWRGRY-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.75
Rot. Bonds5

About N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide

N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide (PubChem CID 77061716) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide.

Molecular Properties

Compound NameN-[(4,5-dimethylthiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide
PubChem CID77061716
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC NameN-[(4,5-dimethylthiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(C(=O)NCc1cc(C)c(C)s1)C(N)=NO
InChIInChI=1S/C12H19N3O2S/c1-4-10(11(13)15-17)12(16)14-6-9-5-7(2)8(3)18-9/h5,10,17H,4,6H2,1-3H3,(H2,13,15)(H,14,16)
InChIKeyXJYXEOINUWRGRY-UHFFFAOYSA-N
XLogP1.75
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.75
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

2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]propanamide
CID 107905367
2-(N'-hydroxycarbamimidoyl)-N-[(5-methylpyrazin-2-yl)methyl]butanamide
CID 76950601
2-(N'-hydroxycarbamimidoyl)-N-[(6-methyl-2-pyridinyl)methyl]butanamide
CID 76939038
3-[(4,5-dimethylthiophen-2-yl)methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 77061641
4-amino-5-[(4,5-dimethylthiophen-2-yl)methylamino]-5-oxopentanoic acid
CID 65241327
2-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-phenylacetamide
CID 65241218
(2S)-2-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-phenylacetamide
CID 104898011
methyl 2-[(4,5-dimethylthiophen-2-yl)methylamino]propanoate
CID 65243717
2-chloro-N-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]propanamide
CID 65245641
N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 77061712
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide
CID 114170957
4-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]pentanamide
CID 65241375

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide?
The IUPAC name of N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide (CID 77061716) is N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide.
What is the SMILES notation for N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide?
The canonical SMILES for N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide is CCC(C(=O)NCc1cc(C)c(C)s1)C(N)=NO.
What is the InChIKey of N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide?
The InChIKey is XJYXEOINUWRGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-4-10(11(13)15-17)12(16)14-6-9-5-7(2)8(3)18-9/h5,10,17H,4,6H2,1-3H3,(H2,13,15)(H,14,16).
What are the key properties of N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide?
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide has a molecular weight of 269.37 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide is sourced from PubChem (CID 77061716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).