methyl N-(4-methylphenyl)sulfonyl-N'-prop-2-ynylcarbamimidothioate

C12H14N2O2S2 — CID 134123429

IUPACmethyl N-(4-methylphenyl)sulfonyl-N'-prop-2-ynylcarbamimidothioate
SMILESC#CC/N=C(/NS(=O)(=O)c1ccc(C)cc1)SC
InChIInChI=1S/C12H14N2O2S2/c1-4-9-13-12(17-3)14-18(15,16)11-7-5-10(2)6-8-11/h1,5-8H,9H2,2-3H3,(H,13,14)
InChIKeyUPWKVYRFDWEPCR-UHFFFAOYSA-N
MW282.39 g/mol
LogP1.63
Rot. Bonds3

About methyl N-(4-methylphenyl)sulfonyl-N'-prop-2-ynylcarbamimidothioate

methyl N-(4-methylphenyl)sulfonyl-N'-prop-2-ynylcarbamimidothioate (PubChem CID 134123429) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is methyl N-(4-methylphenyl)sulfonyl-N'-prop-2-ynylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N-(4-methylphenyl)sulfonyl-N'-prop-2-ynylcarbamimidothioate
PubChem CID134123429
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC Namemethyl N-(4-methylphenyl)sulfonyl-N'-prop-2-ynylcarbamimidothioate
SMILESC#CC/N=C(/NS(=O)(=O)c1ccc(C)cc1)SC
InChIInChI=1S/C12H14N2O2S2/c1-4-9-13-12(17-3)14-18(15,16)11-7-5-10(2)6-8-11/h1,5-8H,9H2,2-3H3,(H,13,14)
InChIKeyUPWKVYRFDWEPCR-UHFFFAOYSA-N
XLogP1.63
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-(4-methylphenyl)sulfonyl-N'-prop-2-ynylcarbamimidothioate?
The IUPAC name of methyl N-(4-methylphenyl)sulfonyl-N'-prop-2-ynylcarbamimidothioate (CID 134123429) is methyl N-(4-methylphenyl)sulfonyl-N'-prop-2-ynylcarbamimidothioate.
What is the SMILES notation for methyl N-(4-methylphenyl)sulfonyl-N'-prop-2-ynylcarbamimidothioate?
The canonical SMILES for methyl N-(4-methylphenyl)sulfonyl-N'-prop-2-ynylcarbamimidothioate is C#CC/N=C(/NS(=O)(=O)c1ccc(C)cc1)SC.
What is the InChIKey of methyl N-(4-methylphenyl)sulfonyl-N'-prop-2-ynylcarbamimidothioate?
The InChIKey is UPWKVYRFDWEPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S2/c1-4-9-13-12(17-3)14-18(15,16)11-7-5-10(2)6-8-11/h1,5-8H,9H2,2-3H3,(H,13,14).
What are the key properties of methyl N-(4-methylphenyl)sulfonyl-N'-prop-2-ynylcarbamimidothioate?
methyl N-(4-methylphenyl)sulfonyl-N'-prop-2-ynylcarbamimidothioate has a molecular weight of 282.39 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-methylphenyl)sulfonyl-N'-prop-2-ynylcarbamimidothioate is sourced from PubChem (CID 134123429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).