2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide

C12H20N4O2S — CID 76988657

IUPAC2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
SMILESCCC(CC)(C(=O)NCCc1nccs1)C(N)=NO
InChIInChI=1S/C12H20N4O2S/c1-3-12(4-2,10(13)16-18)11(17)15-6-5-9-14-7-8-19-9/h7-8,18H,3-6H2,1-2H3,(H2,13,16)(H,15,17)
InChIKeyTVXRBSLPZCMHST-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.35
Rot. Bonds7

About 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide

2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide (PubChem CID 76988657) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide.

Molecular Properties

Compound Name2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
PubChem CID76988657
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
SMILESCCC(CC)(C(=O)NCCc1nccs1)C(N)=NO
InChIInChI=1S/C12H20N4O2S/c1-3-12(4-2,10(13)16-18)11(17)15-6-5-9-14-7-8-19-9/h7-8,18H,3-6H2,1-2H3,(H2,13,16)(H,15,17)
InChIKeyTVXRBSLPZCMHST-UHFFFAOYSA-N
XLogP1.35
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2,2-dimethyl-3-oxo-3-[2-(1,3-thiazol-2-yl)ethylamino]propanoic acid
CID 82820922
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
CID 76988662
N-(2-ethoxyethyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76920697
2-methyl-1-[2-(1,3-thiazol-2-yl)ethyl]guanidine
CID 62407842
2-carbamothioyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
CID 63240426
(3Z)-3-amino-3-hydroxyimino-2,2-dimethyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide
CID 63241744
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[(6-methyl-2-pyridinyl)methyl]butanamide
CID 76939036
2-amino-N-[2-(1,3-thiazol-2-yl)ethyl]pentanamide
CID 63239940
1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(1,3-thiazol-2-yl)ethyl]cyclobutane-1-carboxamide
CID 80593805
(2S)-2-amino-3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
CID 63239799
2-methyl-3-(methylamino)-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide;dihydrochloride
CID 119860322
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[(6-methyl-3-pyridinyl)methyl]butanamide
CID 76980119

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide?
The IUPAC name of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide (CID 76988657) is 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide.
What is the SMILES notation for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide?
The canonical SMILES for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide is CCC(CC)(C(=O)NCCc1nccs1)C(N)=NO.
What is the InChIKey of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide?
The InChIKey is TVXRBSLPZCMHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-3-12(4-2,10(13)16-18)11(17)15-6-5-9-14-7-8-19-9/h7-8,18H,3-6H2,1-2H3,(H2,13,16)(H,15,17).
What are the key properties of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide?
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide has a molecular weight of 284.38 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide is sourced from PubChem (CID 76988657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).