N-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methyl-N-(thiophen-2-ylmethyl)butanamide

C13H21N3O2S — CID 114292733

IUPACN-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methyl-N-(thiophen-2-ylmethyl)butanamide
SMILESCCN(Cc1cccs1)C(=O)C(C)(CC)/C(N)=N/O
InChIInChI=1S/C13H21N3O2S/c1-4-13(3,11(14)15-18)12(17)16(5-2)9-10-7-6-8-19-10/h6-8,18H,4-5,9H2,1-3H3,(H2,14,15)
InChIKeyGXURMWNBTHXJFV-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.26
Rot. Bonds6

About N-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methyl-N-(thiophen-2-ylmethyl)butanamide

N-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methyl-N-(thiophen-2-ylmethyl)butanamide (PubChem CID 114292733) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is N-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methyl-N-(thiophen-2-ylmethyl)butanamide.

Molecular Properties

Compound NameN-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methyl-N-(thiophen-2-ylmethyl)butanamide
PubChem CID114292733
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC NameN-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methyl-N-(thiophen-2-ylmethyl)butanamide
SMILESCCN(Cc1cccs1)C(=O)C(C)(CC)/C(N)=N/O
InChIInChI=1S/C13H21N3O2S/c1-4-13(3,11(14)15-18)12(17)16(5-2)9-10-7-6-8-19-10/h6-8,18H,4-5,9H2,1-3H3,(H2,14,15)
InChIKeyGXURMWNBTHXJFV-UHFFFAOYSA-N
XLogP2.26
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.26
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

N-(2-amino-2-oxoethyl)-N-ethyl-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide
CID 103103726
N-ethyl-2-methyl-2-(methylamino)-N-(thiophen-2-ylmethyl)propanamide
CID 62848345
N-ethyl-2-(N'-hydroxycarbamimidoyl)-2-methyl-N-propylbutanamide
CID 114292634
2-amino-1-ethyl-1-(thiophen-2-ylmethyl)guanidine
CID 77053951
N-ethyl-3-(N'-hydroxycarbamimidoyl)-N-(thiophen-2-ylmethyl)benzamide
CID 76904150
2-amino-N-ethyl-3-methyl-N-(thiophen-2-ylmethyl)butanamide;hydrochloride
CID 119271522
1,3-diethyl-1-methyl-3-(thiophen-2-ylmethyl)urea
CID 116654591
N-ethyl-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide
CID 78801832
2-(aminomethyl)-N-ethyl-3-methyl-N-(thiophen-2-ylmethyl)butanamide
CID 65230128
2,2,2-trifluoro-N,N-bis(thiophen-2-ylmethyl)acetamide
CID 62490776
ethyl 2-[bis(thiophen-2-ylmethyl)amino]-2-oxoacetate
CID 166273196
N-ethyl-4-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 134014370

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methyl-N-(thiophen-2-ylmethyl)butanamide?
The IUPAC name of N-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methyl-N-(thiophen-2-ylmethyl)butanamide (CID 114292733) is N-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methyl-N-(thiophen-2-ylmethyl)butanamide.
What is the SMILES notation for N-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methyl-N-(thiophen-2-ylmethyl)butanamide?
The canonical SMILES for N-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methyl-N-(thiophen-2-ylmethyl)butanamide is CCN(Cc1cccs1)C(=O)C(C)(CC)/C(N)=N/O.
What is the InChIKey of N-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methyl-N-(thiophen-2-ylmethyl)butanamide?
The InChIKey is GXURMWNBTHXJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-4-13(3,11(14)15-18)12(17)16(5-2)9-10-7-6-8-19-10/h6-8,18H,4-5,9H2,1-3H3,(H2,14,15).
What are the key properties of N-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methyl-N-(thiophen-2-ylmethyl)butanamide?
N-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methyl-N-(thiophen-2-ylmethyl)butanamide has a molecular weight of 283.40 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methyl-N-(thiophen-2-ylmethyl)butanamide is sourced from PubChem (CID 114292733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).