propan-2-yl N'-ethyl-N-(4-methylphenyl)carbamimidothioate

C13H20N2S — CID 44574697

IUPACpropan-2-yl N'-ethyl-N-(4-methylphenyl)carbamimidothioate
SMILESCC/N=C(/Nc1ccc(C)cc1)SC(C)C
InChIInChI=1S/C13H20N2S/c1-5-14-13(16-10(2)3)15-12-8-6-11(4)7-9-12/h6-10H,5H2,1-4H3,(H,14,15)
InChIKeyXHICYOWVVUWLOW-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.92
Rot. Bonds3

About propan-2-yl N'-ethyl-N-(4-methylphenyl)carbamimidothioate

propan-2-yl N'-ethyl-N-(4-methylphenyl)carbamimidothioate (PubChem CID 44574697) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is propan-2-yl N'-ethyl-N-(4-methylphenyl)carbamimidothioate.

Molecular Properties

Compound Namepropan-2-yl N'-ethyl-N-(4-methylphenyl)carbamimidothioate
PubChem CID44574697
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Namepropan-2-yl N'-ethyl-N-(4-methylphenyl)carbamimidothioate
SMILESCC/N=C(/Nc1ccc(C)cc1)SC(C)C
InChIInChI=1S/C13H20N2S/c1-5-14-13(16-10(2)3)15-12-8-6-11(4)7-9-12/h6-10H,5H2,1-4H3,(H,14,15)
InChIKeyXHICYOWVVUWLOW-UHFFFAOYSA-N
XLogP3.92
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N'-ethyl-N-(4-methylphenyl)carbamimidothioate?
The IUPAC name of propan-2-yl N'-ethyl-N-(4-methylphenyl)carbamimidothioate (CID 44574697) is propan-2-yl N'-ethyl-N-(4-methylphenyl)carbamimidothioate.
What is the SMILES notation for propan-2-yl N'-ethyl-N-(4-methylphenyl)carbamimidothioate?
The canonical SMILES for propan-2-yl N'-ethyl-N-(4-methylphenyl)carbamimidothioate is CC/N=C(/Nc1ccc(C)cc1)SC(C)C.
What is the InChIKey of propan-2-yl N'-ethyl-N-(4-methylphenyl)carbamimidothioate?
The InChIKey is XHICYOWVVUWLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-5-14-13(16-10(2)3)15-12-8-6-11(4)7-9-12/h6-10H,5H2,1-4H3,(H,14,15).
What are the key properties of propan-2-yl N'-ethyl-N-(4-methylphenyl)carbamimidothioate?
propan-2-yl N'-ethyl-N-(4-methylphenyl)carbamimidothioate has a molecular weight of 236.38 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N'-ethyl-N-(4-methylphenyl)carbamimidothioate is sourced from PubChem (CID 44574697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).