propan-2-yl N-(4-chlorophenyl)-N'-ethylcarbamimidothioate

C12H17ClN2S — CID 44574696

IUPACpropan-2-yl N-(4-chlorophenyl)-N'-ethylcarbamimidothioate
SMILESCC/N=C(/Nc1ccc(Cl)cc1)SC(C)C
InChIInChI=1S/C12H17ClN2S/c1-4-14-12(16-9(2)3)15-11-7-5-10(13)6-8-11/h5-9H,4H2,1-3H3,(H,14,15)
InChIKeyKBOUJEQQUUQEPC-UHFFFAOYSA-N
MW256.80 g/mol
LogP4.27
Rot. Bonds3

About propan-2-yl N-(4-chlorophenyl)-N'-ethylcarbamimidothioate

propan-2-yl N-(4-chlorophenyl)-N'-ethylcarbamimidothioate (PubChem CID 44574696) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is propan-2-yl N-(4-chlorophenyl)-N'-ethylcarbamimidothioate.

Molecular Properties

Compound Namepropan-2-yl N-(4-chlorophenyl)-N'-ethylcarbamimidothioate
PubChem CID44574696
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Namepropan-2-yl N-(4-chlorophenyl)-N'-ethylcarbamimidothioate
SMILESCC/N=C(/Nc1ccc(Cl)cc1)SC(C)C
InChIInChI=1S/C12H17ClN2S/c1-4-14-12(16-9(2)3)15-11-7-5-10(13)6-8-11/h5-9H,4H2,1-3H3,(H,14,15)
InChIKeyKBOUJEQQUUQEPC-UHFFFAOYSA-N
XLogP4.27
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 54.27
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-(4-chlorophenyl)-N'-ethylcarbamimidothioate?
The IUPAC name of propan-2-yl N-(4-chlorophenyl)-N'-ethylcarbamimidothioate (CID 44574696) is propan-2-yl N-(4-chlorophenyl)-N'-ethylcarbamimidothioate.
What is the SMILES notation for propan-2-yl N-(4-chlorophenyl)-N'-ethylcarbamimidothioate?
The canonical SMILES for propan-2-yl N-(4-chlorophenyl)-N'-ethylcarbamimidothioate is CC/N=C(/Nc1ccc(Cl)cc1)SC(C)C.
What is the InChIKey of propan-2-yl N-(4-chlorophenyl)-N'-ethylcarbamimidothioate?
The InChIKey is KBOUJEQQUUQEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c1-4-14-12(16-9(2)3)15-11-7-5-10(13)6-8-11/h5-9H,4H2,1-3H3,(H,14,15).
What are the key properties of propan-2-yl N-(4-chlorophenyl)-N'-ethylcarbamimidothioate?
propan-2-yl N-(4-chlorophenyl)-N'-ethylcarbamimidothioate has a molecular weight of 256.80 g/mol, XLogP of 4.27, 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-(4-chlorophenyl)-N'-ethylcarbamimidothioate is sourced from PubChem (CID 44574696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).