(3-methoxy-1,2-thiazol-5-yl)methylcyanamide

C6H7N3OS — CID 131036521

IUPAC(3-methoxy-1,2-thiazol-5-yl)methylcyanamide
SMILESCOc1cc(CNC#N)sn1
InChIInChI=1S/C6H7N3OS/c1-10-6-2-5(11-9-6)3-8-4-7/h2,8H,3H2,1H3
InChIKeyUPXWUWARNCSVMG-UHFFFAOYSA-N
MW169.21 g/mol
LogP0.72
Rot. Bonds3

About (3-methoxy-1,2-thiazol-5-yl)methylcyanamide

(3-methoxy-1,2-thiazol-5-yl)methylcyanamide (PubChem CID 131036521) has the molecular formula C6H7N3OS and a molecular weight of 169.21 g/mol. Its IUPAC name is (3-methoxy-1,2-thiazol-5-yl)methylcyanamide.

Molecular Properties

Compound Name(3-methoxy-1,2-thiazol-5-yl)methylcyanamide
PubChem CID131036521
Molecular FormulaC6H7N3OS
Molecular Weight169.21 g/mol
Exact Mass169.03
IUPAC Name(3-methoxy-1,2-thiazol-5-yl)methylcyanamide
SMILESCOc1cc(CNC#N)sn1
InChIInChI=1S/C6H7N3OS/c1-10-6-2-5(11-9-6)3-8-4-7/h2,8H,3H2,1H3
InChIKeyUPXWUWARNCSVMG-UHFFFAOYSA-N
XLogP0.72
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methoxy-1,2-thiazol-5-yl)methylcyanamide?
The IUPAC name of (3-methoxy-1,2-thiazol-5-yl)methylcyanamide (CID 131036521) is (3-methoxy-1,2-thiazol-5-yl)methylcyanamide.
What is the SMILES notation for (3-methoxy-1,2-thiazol-5-yl)methylcyanamide?
The canonical SMILES for (3-methoxy-1,2-thiazol-5-yl)methylcyanamide is COc1cc(CNC#N)sn1.
What is the InChIKey of (3-methoxy-1,2-thiazol-5-yl)methylcyanamide?
The InChIKey is UPXWUWARNCSVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3OS/c1-10-6-2-5(11-9-6)3-8-4-7/h2,8H,3H2,1H3.
What are the key properties of (3-methoxy-1,2-thiazol-5-yl)methylcyanamide?
(3-methoxy-1,2-thiazol-5-yl)methylcyanamide has a molecular weight of 169.21 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-1,2-thiazol-5-yl)methylcyanamide is sourced from PubChem (CID 131036521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).