[2-(methylcarbamoylamino)-1,3-thiazol-5-yl] thiocyanate

C6H6N4OS2 — CID 130009910

IUPAC[2-(methylcarbamoylamino)-1,3-thiazol-5-yl] thiocyanate
SMILESCNC(=O)Nc1ncc(SC#N)s1
InChIInChI=1S/C6H6N4OS2/c1-8-5(11)10-6-9-2-4(13-6)12-3-7/h2H,1H3,(H2,8,9,10,11)
InChIKeyHQPRDHAZDYMLHH-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.47
Rot. Bonds2

About [2-(methylcarbamoylamino)-1,3-thiazol-5-yl] thiocyanate

[2-(methylcarbamoylamino)-1,3-thiazol-5-yl] thiocyanate (PubChem CID 130009910) has the molecular formula C6H6N4OS2 and a molecular weight of 214.27 g/mol. Its IUPAC name is [2-(methylcarbamoylamino)-1,3-thiazol-5-yl] thiocyanate.

Molecular Properties

Compound Name[2-(methylcarbamoylamino)-1,3-thiazol-5-yl] thiocyanate
PubChem CID130009910
Molecular FormulaC6H6N4OS2
Molecular Weight214.27 g/mol
Exact Mass214.00
IUPAC Name[2-(methylcarbamoylamino)-1,3-thiazol-5-yl] thiocyanate
SMILESCNC(=O)Nc1ncc(SC#N)s1
InChIInChI=1S/C6H6N4OS2/c1-8-5(11)10-6-9-2-4(13-6)12-3-7/h2H,1H3,(H2,8,9,10,11)
InChIKeyHQPRDHAZDYMLHH-UHFFFAOYSA-N
XLogP1.47
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(5-methyl-1,3-thiazol-2-yl)urea
CID 59293942
N-[5-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]-1,3-thiazol-2-yl]acetamide
CID 54507195
1-[5-(methoxymethyl)-1,3-thiazol-2-yl]-3-methylurea
CID 130645718
1-tert-butyl-3-(5-cyano-1,3-thiazol-2-yl)urea
CID 90603690
N-(5-phenylsulfanyl-1,3-thiazol-2-yl)acetamide
CID 15786742
N-[5-(4-methylphenyl)sulfanyl-1,3-thiazol-2-yl]acetamide
CID 134938465
N-methyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]acetamide
CID 47196954
N-[5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazol-2-yl]acetamide
CID 15729185
(2S)-2-hydroxy-3-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid
CID 107838128
1-cyano-N-(5-methyl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide
CID 78994872
N-[5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 166662336
acetonitrile;N-[5-(chloromethyl)-1,3-thiazol-2-yl]acetamide
CID 174885566

Frequently Asked Questions

What is the IUPAC name of [2-(methylcarbamoylamino)-1,3-thiazol-5-yl] thiocyanate?
The IUPAC name of [2-(methylcarbamoylamino)-1,3-thiazol-5-yl] thiocyanate (CID 130009910) is [2-(methylcarbamoylamino)-1,3-thiazol-5-yl] thiocyanate.
What is the SMILES notation for [2-(methylcarbamoylamino)-1,3-thiazol-5-yl] thiocyanate?
The canonical SMILES for [2-(methylcarbamoylamino)-1,3-thiazol-5-yl] thiocyanate is CNC(=O)Nc1ncc(SC#N)s1.
What is the InChIKey of [2-(methylcarbamoylamino)-1,3-thiazol-5-yl] thiocyanate?
The InChIKey is HQPRDHAZDYMLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4OS2/c1-8-5(11)10-6-9-2-4(13-6)12-3-7/h2H,1H3,(H2,8,9,10,11).
What are the key properties of [2-(methylcarbamoylamino)-1,3-thiazol-5-yl] thiocyanate?
[2-(methylcarbamoylamino)-1,3-thiazol-5-yl] thiocyanate has a molecular weight of 214.27 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylcarbamoylamino)-1,3-thiazol-5-yl] thiocyanate is sourced from PubChem (CID 130009910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).