2-methylpropyl N'-(2,5-dimethylphenyl)carbamimidothioate

C13H20N2S — CID 8776164

IUPAC2-methylpropyl N'-(2,5-dimethylphenyl)carbamimidothioate
SMILESCc1ccc(C)c(/N=C(/N)SCC(C)C)c1
InChIInChI=1S/C13H20N2S/c1-9(2)8-16-13(14)15-12-7-10(3)5-6-11(12)4/h5-7,9H,8H2,1-4H3,(H2,14,15)
InChIKeyKZCWTLHMVZQLSY-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.64
Rot. Bonds3

About 2-methylpropyl N'-(2,5-dimethylphenyl)carbamimidothioate

2-methylpropyl N'-(2,5-dimethylphenyl)carbamimidothioate (PubChem CID 8776164) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 2-methylpropyl N'-(2,5-dimethylphenyl)carbamimidothioate.

Molecular Properties

Compound Name2-methylpropyl N'-(2,5-dimethylphenyl)carbamimidothioate
PubChem CID8776164
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name2-methylpropyl N'-(2,5-dimethylphenyl)carbamimidothioate
SMILESCc1ccc(C)c(/N=C(/N)SCC(C)C)c1
InChIInChI=1S/C13H20N2S/c1-9(2)8-16-13(14)15-12-7-10(3)5-6-11(12)4/h5-7,9H,8H2,1-4H3,(H2,14,15)
InChIKeyKZCWTLHMVZQLSY-UHFFFAOYSA-N
XLogP3.64
TPSA38.38 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 ≤ 53.64
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 2-methylpropyl N'-(2,5-dimethylphenyl)carbamimidothioate?
The IUPAC name of 2-methylpropyl N'-(2,5-dimethylphenyl)carbamimidothioate (CID 8776164) is 2-methylpropyl N'-(2,5-dimethylphenyl)carbamimidothioate.
What is the SMILES notation for 2-methylpropyl N'-(2,5-dimethylphenyl)carbamimidothioate?
The canonical SMILES for 2-methylpropyl N'-(2,5-dimethylphenyl)carbamimidothioate is Cc1ccc(C)c(/N=C(/N)SCC(C)C)c1.
What is the InChIKey of 2-methylpropyl N'-(2,5-dimethylphenyl)carbamimidothioate?
The InChIKey is KZCWTLHMVZQLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-9(2)8-16-13(14)15-12-7-10(3)5-6-11(12)4/h5-7,9H,8H2,1-4H3,(H2,14,15).
What are the key properties of 2-methylpropyl N'-(2,5-dimethylphenyl)carbamimidothioate?
2-methylpropyl N'-(2,5-dimethylphenyl)carbamimidothioate has a molecular weight of 236.38 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N'-(2,5-dimethylphenyl)carbamimidothioate is sourced from PubChem (CID 8776164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).