N-(1,3-benzothiazol-6-yl)-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide

C12H14N4O2S — CID 107806503

IUPACN-(1,3-benzothiazol-6-yl)-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide
SMILESCCC(C(=O)Nc1ccc2ncsc2c1)/C(N)=N/O
InChIInChI=1S/C12H14N4O2S/c1-2-8(11(13)16-18)12(17)15-7-3-4-9-10(5-7)19-6-14-9/h3-6,8,18H,2H2,1H3,(H2,13,16)(H,15,17)
InChIKeyBZINLZXVJZUJMK-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.01
Rot. Bonds4

About N-(1,3-benzothiazol-6-yl)-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide

N-(1,3-benzothiazol-6-yl)-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide (PubChem CID 107806503) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-yl)-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-6-yl)-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide
PubChem CID107806503
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC NameN-(1,3-benzothiazol-6-yl)-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide
SMILESCCC(C(=O)Nc1ccc2ncsc2c1)/C(N)=N/O
InChIInChI=1S/C12H14N4O2S/c1-2-8(11(13)16-18)12(17)15-7-3-4-9-10(5-7)19-6-14-9/h3-6,8,18H,2H2,1H3,(H2,13,16)(H,15,17)
InChIKeyBZINLZXVJZUJMK-UHFFFAOYSA-N
XLogP2.01
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.01
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

N-(1,3-benzothiazol-6-yl)-2-bromobutanamide
CID 107804110
2-amino-N-(1,3-benzothiazol-6-yl)hexanamide
CID 103832730
2-amino-N-(1,3-benzothiazol-6-yl)-3-hydroxypropanamide
CID 135386759
2-(aminomethyl)-N-(1,3-benzothiazol-6-yl)-4-methylpentanamide
CID 103809416
2-amino-N-(1,3-benzothiazol-6-yl)-2-ethylbutanamide
CID 107805169
N-(1,3-benzothiazol-6-yl)-2-(methylamino)propanamide
CID 107805211
N-(4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925907
2-amino-N-(1,3-benzothiazol-6-yl)-2-methylbutanamide
CID 114003191
N-(1,3-benzothiazol-6-yl)-2-(butan-2-ylamino)acetamide
CID 114003189
3-amino-N-(1,3-benzothiazol-6-yl)-2-phenylpropanamide
CID 103809401
2-amino-N-(1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 83634070
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925440

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-6-yl)-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide?
The IUPAC name of N-(1,3-benzothiazol-6-yl)-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide (CID 107806503) is N-(1,3-benzothiazol-6-yl)-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide.
What is the SMILES notation for N-(1,3-benzothiazol-6-yl)-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide?
The canonical SMILES for N-(1,3-benzothiazol-6-yl)-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide is CCC(C(=O)Nc1ccc2ncsc2c1)/C(N)=N/O.
What is the InChIKey of N-(1,3-benzothiazol-6-yl)-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide?
The InChIKey is BZINLZXVJZUJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-2-8(11(13)16-18)12(17)15-7-3-4-9-10(5-7)19-6-14-9/h3-6,8,18H,2H2,1H3,(H2,13,16)(H,15,17).
What are the key properties of N-(1,3-benzothiazol-6-yl)-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide?
N-(1,3-benzothiazol-6-yl)-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide has a molecular weight of 278.34 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-6-yl)-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide is sourced from PubChem (CID 107806503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).