S-[(2-methyl-1,3-thiazol-4-yl)] carbamothioate

C5H6N2OS2 — CID 57293620

IUPACS-[(2-methyl-1,3-thiazol-4-yl)] carbamothioate
SMILESCc1nc(SC(N)=O)cs1
InChIInChI=1S/C5H6N2OS2/c1-3-7-4(2-9-3)10-5(6)8/h2H,1H3,(H2,6,8)
InChIKeyXQUUWXGPXNDVKN-UHFFFAOYSA-N
MW174.25 g/mol
LogP1.62
Rot. Bonds1

About S-[(2-methyl-1,3-thiazol-4-yl)] carbamothioate

S-[(2-methyl-1,3-thiazol-4-yl)] carbamothioate (PubChem CID 57293620) has the molecular formula C5H6N2OS2 and a molecular weight of 174.25 g/mol. Its IUPAC name is S-[(2-methyl-1,3-thiazol-4-yl)] carbamothioate.

Molecular Properties

Compound NameS-[(2-methyl-1,3-thiazol-4-yl)] carbamothioate
PubChem CID57293620
Molecular FormulaC5H6N2OS2
Molecular Weight174.25 g/mol
Exact Mass173.99
IUPAC NameS-[(2-methyl-1,3-thiazol-4-yl)] carbamothioate
SMILESCc1nc(SC(N)=O)cs1
InChIInChI=1S/C5H6N2OS2/c1-3-7-4(2-9-3)10-5(6)8/h2H,1H3,(H2,6,8)
InChIKeyXQUUWXGPXNDVKN-UHFFFAOYSA-N
XLogP1.62
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[(2-methyl-1,3-thiazol-4-yl)] carbamothioate?
The IUPAC name of S-[(2-methyl-1,3-thiazol-4-yl)] carbamothioate (CID 57293620) is S-[(2-methyl-1,3-thiazol-4-yl)] carbamothioate.
What is the SMILES notation for S-[(2-methyl-1,3-thiazol-4-yl)] carbamothioate?
The canonical SMILES for S-[(2-methyl-1,3-thiazol-4-yl)] carbamothioate is Cc1nc(SC(N)=O)cs1.
What is the InChIKey of S-[(2-methyl-1,3-thiazol-4-yl)] carbamothioate?
The InChIKey is XQUUWXGPXNDVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2OS2/c1-3-7-4(2-9-3)10-5(6)8/h2H,1H3,(H2,6,8).
What are the key properties of S-[(2-methyl-1,3-thiazol-4-yl)] carbamothioate?
S-[(2-methyl-1,3-thiazol-4-yl)] carbamothioate has a molecular weight of 174.25 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2-methyl-1,3-thiazol-4-yl)] carbamothioate is sourced from PubChem (CID 57293620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).