N-ethyl-3-(N'-hydroxycarbamimidoyl)-N-(thiophen-2-ylmethyl)benzamide

C15H17N3O2S — CID 76904150

IUPACN-ethyl-3-(N'-hydroxycarbamimidoyl)-N-(thiophen-2-ylmethyl)benzamide
SMILESCCN(Cc1cccs1)C(=O)c1cccc(C(N)=NO)c1
InChIInChI=1S/C15H17N3O2S/c1-2-18(10-13-7-4-8-21-13)15(19)12-6-3-5-11(9-12)14(16)17-20/h3-9,20H,2,10H2,1H3,(H2,16,17)
InChIKeyHTNXDOAYTWKZES-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.50
Rot. Bonds5

About N-ethyl-3-(N'-hydroxycarbamimidoyl)-N-(thiophen-2-ylmethyl)benzamide

N-ethyl-3-(N'-hydroxycarbamimidoyl)-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 76904150) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is N-ethyl-3-(N'-hydroxycarbamimidoyl)-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-ethyl-3-(N'-hydroxycarbamimidoyl)-N-(thiophen-2-ylmethyl)benzamide
PubChem CID76904150
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC NameN-ethyl-3-(N'-hydroxycarbamimidoyl)-N-(thiophen-2-ylmethyl)benzamide
SMILESCCN(Cc1cccs1)C(=O)c1cccc(C(N)=NO)c1
InChIInChI=1S/C15H17N3O2S/c1-2-18(10-13-7-4-8-21-13)15(19)12-6-3-5-11(9-12)14(16)17-20/h3-9,20H,2,10H2,1H3,(H2,16,17)
InChIKeyHTNXDOAYTWKZES-UHFFFAOYSA-N
XLogP2.50
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.50
H-Bond Donors ≤ 52
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

3-amino-N-ethyl-N-(thiophen-2-ylmethyl)benzamide
CID 60940215
N-ethyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-propylbenzamide
CID 43269064
N-ethyl-3-(methylsulfonylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 78811486
N-ethyl-4-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 134014370
3-amino-4-(dimethylamino)-N-ethyl-N-(thiophen-2-ylmethyl)benzamide
CID 61106292
3,4-diethoxy-N-ethyl-N-(thiophen-2-ylmethyl)benzamide
CID 78801031
4-chloro-N-ethyl-N-(thiophen-2-ylmethyl)benzamide
CID 78801917
N-ethyl-4-fluoro-N-(thiophen-2-ylmethyl)benzamide
CID 60655445
N-ethyl-4-hydrazinyl-3-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 63211798
4-[ethyl(thiophen-2-ylmethyl)carbamoyl]pyridine-2-carboxylic acid
CID 115730228
4-[ethyl(thiophen-2-ylmethyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76904138
3-(cyclopropylsulfamoyl)-N-ethyl-N-(thiophen-2-ylmethyl)benzamide
CID 18163370

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(N'-hydroxycarbamimidoyl)-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of N-ethyl-3-(N'-hydroxycarbamimidoyl)-N-(thiophen-2-ylmethyl)benzamide (CID 76904150) is N-ethyl-3-(N'-hydroxycarbamimidoyl)-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for N-ethyl-3-(N'-hydroxycarbamimidoyl)-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for N-ethyl-3-(N'-hydroxycarbamimidoyl)-N-(thiophen-2-ylmethyl)benzamide is CCN(Cc1cccs1)C(=O)c1cccc(C(N)=NO)c1.
What is the InChIKey of N-ethyl-3-(N'-hydroxycarbamimidoyl)-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is HTNXDOAYTWKZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-2-18(10-13-7-4-8-21-13)15(19)12-6-3-5-11(9-12)14(16)17-20/h3-9,20H,2,10H2,1H3,(H2,16,17).
What are the key properties of N-ethyl-3-(N'-hydroxycarbamimidoyl)-N-(thiophen-2-ylmethyl)benzamide?
N-ethyl-3-(N'-hydroxycarbamimidoyl)-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 303.39 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(N'-hydroxycarbamimidoyl)-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 76904150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).