4,5-dihydro-1,3-thiazol-2-ylcyanamide

C4H5N3S — CID 3700797

IUPAC4,5-dihydro-1,3-thiazol-2-ylcyanamide
SMILESN#CNC1=NCCS1
InChIInChI=1S/C4H5N3S/c5-3-7-4-6-1-2-8-4/h1-2H2,(H,6,7)
InChIKeyWTUAWWLVVCGTRG-UHFFFAOYSA-N
MW127.17 g/mol
LogP0.16
Rot. Bonds

About 4,5-dihydro-1,3-thiazol-2-ylcyanamide

4,5-dihydro-1,3-thiazol-2-ylcyanamide (PubChem CID 3700797) has the molecular formula C4H5N3S and a molecular weight of 127.17 g/mol. Its IUPAC name is 4,5-dihydro-1,3-thiazol-2-ylcyanamide.

Molecular Properties

Compound Name4,5-dihydro-1,3-thiazol-2-ylcyanamide
PubChem CID3700797
Molecular FormulaC4H5N3S
Molecular Weight127.17 g/mol
Exact Mass127.02
IUPAC Name4,5-dihydro-1,3-thiazol-2-ylcyanamide
SMILESN#CNC1=NCCS1
InChIInChI=1S/C4H5N3S/c5-3-7-4-6-1-2-8-4/h1-2H2,(H,6,7)
InChIKeyWTUAWWLVVCGTRG-UHFFFAOYSA-N
XLogP0.16
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.17
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4,5-dihydro-1,3-thiazol-2-ylcyanamide?
The IUPAC name of 4,5-dihydro-1,3-thiazol-2-ylcyanamide (CID 3700797) is 4,5-dihydro-1,3-thiazol-2-ylcyanamide.
What is the SMILES notation for 4,5-dihydro-1,3-thiazol-2-ylcyanamide?
The canonical SMILES for 4,5-dihydro-1,3-thiazol-2-ylcyanamide is N#CNC1=NCCS1.
What is the InChIKey of 4,5-dihydro-1,3-thiazol-2-ylcyanamide?
The InChIKey is WTUAWWLVVCGTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3S/c5-3-7-4-6-1-2-8-4/h1-2H2,(H,6,7).
What are the key properties of 4,5-dihydro-1,3-thiazol-2-ylcyanamide?
4,5-dihydro-1,3-thiazol-2-ylcyanamide has a molecular weight of 127.17 g/mol, XLogP of 0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1,3-thiazol-2-ylcyanamide is sourced from PubChem (CID 3700797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).