2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide

C12H20N4O2S — CID 76923800

IUPAC2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide
SMILESCc1nc(CN(C)C(=O)C(C(N)=NO)C(C)C)cs1
InChIInChI=1S/C12H20N4O2S/c1-7(2)10(11(13)15-18)12(17)16(4)5-9-6-19-8(3)14-9/h6-7,10,18H,5H2,1-4H3,(H2,13,15)
InChIKeyRIUVBYDTOGRCMW-UHFFFAOYSA-N
MW284.39 g/mol
LogP1.43
Rot. Bonds5

About 2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide

2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide (PubChem CID 76923800) has the molecular formula C12H20N4O2S and a molecular weight of 284.39 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide
PubChem CID76923800
Molecular FormulaC12H20N4O2S
Molecular Weight284.39 g/mol
Exact Mass284.13
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide
SMILESCc1nc(CN(C)C(=O)C(C(N)=NO)C(C)C)cs1
InChIInChI=1S/C12H20N4O2S/c1-7(2)10(11(13)15-18)12(17)16(4)5-9-6-19-8(3)14-9/h6-7,10,18H,5H2,1-4H3,(H2,13,15)
InChIKeyRIUVBYDTOGRCMW-UHFFFAOYSA-N
XLogP1.43
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 51.43
H-Bond Donors ≤ 52
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

3-amino-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide;dihydrochloride
CID 120502763
N'-hydroxy-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propanimidamide
CID 76930177
N'-hydroxy-2-methyl-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propanimidamide
CID 76930167
1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 42609218
N-[(2-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide
CID 76925096
5-amino-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 80614966
5-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-2-carboxamide
CID 77005170
2-(1-aminoethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 66390687
2-carbamothioyl-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide
CID 113270600
N'-hydroxy-5-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]pentanimidamide
CID 76930176
(2R)-5-amino-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-5-oxopentanoic acid
CID 107830779
N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methyl-1,3-thiazole-4-carboxamide
CID 77059386

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide (CID 76923800) is 2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide is Cc1nc(CN(C)C(=O)C(C(N)=NO)C(C)C)cs1.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide?
The InChIKey is RIUVBYDTOGRCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-7(2)10(11(13)15-18)12(17)16(4)5-9-6-19-8(3)14-9/h6-7,10,18H,5H2,1-4H3,(H2,13,15).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide?
2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide has a molecular weight of 284.39 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide is sourced from PubChem (CID 76923800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).