2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide

C10H16N4O2S — CID 55171690

IUPAC2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide
SMILESCCC(C(=O)NCc1scnc1C)/C(N)=N/O
InChIInChI=1S/C10H16N4O2S/c1-3-7(9(11)14-16)10(15)12-4-8-6(2)13-5-17-8/h5,7,16H,3-4H2,1-2H3,(H2,11,14)(H,12,15)
InChIKeyDHQCNLJYWAWVAN-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.84
Rot. Bonds5

About 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide

2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide (PubChem CID 55171690) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide.

Molecular Properties

Compound Name2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide
PubChem CID55171690
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Name2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide
SMILESCCC(C(=O)NCc1scnc1C)/C(N)=N/O
InChIInChI=1S/C10H16N4O2S/c1-3-7(9(11)14-16)10(15)12-4-8-6(2)13-5-17-8/h5,7,16H,3-4H2,1-2H3,(H2,11,14)(H,12,15)
InChIKeyDHQCNLJYWAWVAN-UHFFFAOYSA-N
XLogP0.84
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.84
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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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide?
The IUPAC name of 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide (CID 55171690) is 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide.
What is the SMILES notation for 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide?
The canonical SMILES for 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide is CCC(C(=O)NCc1scnc1C)/C(N)=N/O.
What is the InChIKey of 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide?
The InChIKey is DHQCNLJYWAWVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c1-3-7(9(11)14-16)10(15)12-4-8-6(2)13-5-17-8/h5,7,16H,3-4H2,1-2H3,(H2,11,14)(H,12,15).
What are the key properties of 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide?
2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide has a molecular weight of 256.33 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide is sourced from PubChem (CID 55171690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).