(2-methylphenyl) N,N-dimethyl-N'-phenylcarbamimidothioate

C16H18N2S — CID 134850626

IUPAC(2-methylphenyl) N,N-dimethyl-N'-phenylcarbamimidothioate
SMILESCc1ccccc1S/C(=N/c1ccccc1)N(C)C
InChIInChI=1S/C16H18N2S/c1-13-9-7-8-12-15(13)19-16(18(2)3)17-14-10-5-4-6-11-14/h4-12H,1-3H3/b17-16+
InChIKeyQZEJQZLMCZWOOT-WUKNDPDISA-N
MW270.40 g/mol
LogP4.34
Rot. Bonds2

About (2-methylphenyl) N,N-dimethyl-N'-phenylcarbamimidothioate

(2-methylphenyl) N,N-dimethyl-N'-phenylcarbamimidothioate (PubChem CID 134850626) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is (2-methylphenyl) N,N-dimethyl-N'-phenylcarbamimidothioate.

Molecular Properties

Compound Name(2-methylphenyl) N,N-dimethyl-N'-phenylcarbamimidothioate
PubChem CID134850626
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC Name(2-methylphenyl) N,N-dimethyl-N'-phenylcarbamimidothioate
SMILESCc1ccccc1S/C(=N/c1ccccc1)N(C)C
InChIInChI=1S/C16H18N2S/c1-13-9-7-8-12-15(13)19-16(18(2)3)17-14-10-5-4-6-11-14/h4-12H,1-3H3/b17-16+
InChIKeyQZEJQZLMCZWOOT-WUKNDPDISA-N
XLogP4.34
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 54.34
H-Bond Donors ≤ 50
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-methylphenyl) N,N-dimethyl-N'-phenylcarbamimidothioate?
The IUPAC name of (2-methylphenyl) N,N-dimethyl-N'-phenylcarbamimidothioate (CID 134850626) is (2-methylphenyl) N,N-dimethyl-N'-phenylcarbamimidothioate.
What is the SMILES notation for (2-methylphenyl) N,N-dimethyl-N'-phenylcarbamimidothioate?
The canonical SMILES for (2-methylphenyl) N,N-dimethyl-N'-phenylcarbamimidothioate is Cc1ccccc1S/C(=N/c1ccccc1)N(C)C.
What is the InChIKey of (2-methylphenyl) N,N-dimethyl-N'-phenylcarbamimidothioate?
The InChIKey is QZEJQZLMCZWOOT-WUKNDPDISA-N. The full InChI is InChI=1S/C16H18N2S/c1-13-9-7-8-12-15(13)19-16(18(2)3)17-14-10-5-4-6-11-14/h4-12H,1-3H3/b17-16+.
What are the key properties of (2-methylphenyl) N,N-dimethyl-N'-phenylcarbamimidothioate?
(2-methylphenyl) N,N-dimethyl-N'-phenylcarbamimidothioate has a molecular weight of 270.40 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) N,N-dimethyl-N'-phenylcarbamimidothioate is sourced from PubChem (CID 134850626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).