[N'-(2,6-dimethylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate

C14H20N2O2S — CID 71209432

IUPAC[N'-(2,6-dimethylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate
SMILESCc1cccc(C)c1/N=C(/N)SCOC(=O)C(C)C
InChIInChI=1S/C14H20N2O2S/c1-9(2)13(17)18-8-19-14(15)16-12-10(3)6-5-7-11(12)4/h5-7,9H,8H2,1-4H3,(H2,15,16)
InChIKeyMSMBTALLKABZGH-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.14
Rot. Bonds4

About [N'-(2,6-dimethylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate

[N'-(2,6-dimethylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate (PubChem CID 71209432) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is [N'-(2,6-dimethylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate.

Molecular Properties

Compound Name[N'-(2,6-dimethylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate
PubChem CID71209432
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name[N'-(2,6-dimethylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate
SMILESCc1cccc(C)c1/N=C(/N)SCOC(=O)C(C)C
InChIInChI=1S/C14H20N2O2S/c1-9(2)13(17)18-8-19-14(15)16-12-10(3)6-5-7-11(12)4/h5-7,9H,8H2,1-4H3,(H2,15,16)
InChIKeyMSMBTALLKABZGH-UHFFFAOYSA-N
XLogP3.14
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 [N'-(2,6-dimethylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate?
The IUPAC name of [N'-(2,6-dimethylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate (CID 71209432) is [N'-(2,6-dimethylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate.
What is the SMILES notation for [N'-(2,6-dimethylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate?
The canonical SMILES for [N'-(2,6-dimethylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate is Cc1cccc(C)c1/N=C(/N)SCOC(=O)C(C)C.
What is the InChIKey of [N'-(2,6-dimethylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate?
The InChIKey is MSMBTALLKABZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-9(2)13(17)18-8-19-14(15)16-12-10(3)6-5-7-11(12)4/h5-7,9H,8H2,1-4H3,(H2,15,16).
What are the key properties of [N'-(2,6-dimethylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate?
[N'-(2,6-dimethylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate has a molecular weight of 280.39 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-(2,6-dimethylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate is sourced from PubChem (CID 71209432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).