O-[(4,6-dichloro-1,3,5-triazin-2-yl)carbamoyl] methanethioate

C5H2Cl2N4O2S — CID 101118318

IUPACO-[(4,6-dichloro-1,3,5-triazin-2-yl)carbamoyl] methanethioate
SMILESO=C(Nc1nc(Cl)nc(Cl)n1)OC=S
InChIInChI=1S/C5H2Cl2N4O2S/c6-2-8-3(7)10-4(9-2)11-5(12)13-1-14/h1H,(H,8,9,10,11,12)
InChIKeyVQUKSCSJFYNFOV-UHFFFAOYSA-N
MW253.07 g/mol
LogP1.68
Rot. Bonds2

About O-[(4,6-dichloro-1,3,5-triazin-2-yl)carbamoyl] methanethioate

O-[(4,6-dichloro-1,3,5-triazin-2-yl)carbamoyl] methanethioate (PubChem CID 101118318) has the molecular formula C5H2Cl2N4O2S and a molecular weight of 253.07 g/mol. Its IUPAC name is O-[(4,6-dichloro-1,3,5-triazin-2-yl)carbamoyl] methanethioate.

Molecular Properties

Compound NameO-[(4,6-dichloro-1,3,5-triazin-2-yl)carbamoyl] methanethioate
PubChem CID101118318
Molecular FormulaC5H2Cl2N4O2S
Molecular Weight253.07 g/mol
Exact Mass251.93
IUPAC NameO-[(4,6-dichloro-1,3,5-triazin-2-yl)carbamoyl] methanethioate
SMILESO=C(Nc1nc(Cl)nc(Cl)n1)OC=S
InChIInChI=1S/C5H2Cl2N4O2S/c6-2-8-3(7)10-4(9-2)11-5(12)13-1-14/h1H,(H,8,9,10,11,12)
InChIKeyVQUKSCSJFYNFOV-UHFFFAOYSA-N
XLogP1.68
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.07
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[(4,6-dichloro-1,3,5-triazin-2-yl)carbamoyl] methanethioate?
The IUPAC name of O-[(4,6-dichloro-1,3,5-triazin-2-yl)carbamoyl] methanethioate (CID 101118318) is O-[(4,6-dichloro-1,3,5-triazin-2-yl)carbamoyl] methanethioate.
What is the SMILES notation for O-[(4,6-dichloro-1,3,5-triazin-2-yl)carbamoyl] methanethioate?
The canonical SMILES for O-[(4,6-dichloro-1,3,5-triazin-2-yl)carbamoyl] methanethioate is O=C(Nc1nc(Cl)nc(Cl)n1)OC=S.
What is the InChIKey of O-[(4,6-dichloro-1,3,5-triazin-2-yl)carbamoyl] methanethioate?
The InChIKey is VQUKSCSJFYNFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2Cl2N4O2S/c6-2-8-3(7)10-4(9-2)11-5(12)13-1-14/h1H,(H,8,9,10,11,12).
What are the key properties of O-[(4,6-dichloro-1,3,5-triazin-2-yl)carbamoyl] methanethioate?
O-[(4,6-dichloro-1,3,5-triazin-2-yl)carbamoyl] methanethioate has a molecular weight of 253.07 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(4,6-dichloro-1,3,5-triazin-2-yl)carbamoyl] methanethioate is sourced from PubChem (CID 101118318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).