methyl N,N'-bis(4-methylphenyl)carbamimidothioate

C16H18N2S — CID 2818277

IUPACmethyl N,N'-bis(4-methylphenyl)carbamimidothioate
SMILESCS/C(=N\c1ccc(C)cc1)Nc1ccc(C)cc1
InChIInChI=1S/C16H18N2S/c1-12-4-8-14(9-5-12)17-16(19-3)18-15-10-6-13(2)7-11-15/h4-11H,1-3H3,(H,17,18)
InChIKeyNECQHGLWUJKDAR-UHFFFAOYSA-N
MW270.40 g/mol
LogP4.77
Rot. Bonds2

About methyl N,N'-bis(4-methylphenyl)carbamimidothioate

methyl N,N'-bis(4-methylphenyl)carbamimidothioate (PubChem CID 2818277) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is methyl N,N'-bis(4-methylphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N,N'-bis(4-methylphenyl)carbamimidothioate
PubChem CID2818277
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC Namemethyl N,N'-bis(4-methylphenyl)carbamimidothioate
SMILESCS/C(=N\c1ccc(C)cc1)Nc1ccc(C)cc1
InChIInChI=1S/C16H18N2S/c1-12-4-8-14(9-5-12)17-16(19-3)18-15-10-6-13(2)7-11-15/h4-11H,1-3H3,(H,17,18)
InChIKeyNECQHGLWUJKDAR-UHFFFAOYSA-N
XLogP4.77
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 54.77
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 methyl N,N'-bis(4-methylphenyl)carbamimidothioate?
The IUPAC name of methyl N,N'-bis(4-methylphenyl)carbamimidothioate (CID 2818277) is methyl N,N'-bis(4-methylphenyl)carbamimidothioate.
What is the SMILES notation for methyl N,N'-bis(4-methylphenyl)carbamimidothioate?
The canonical SMILES for methyl N,N'-bis(4-methylphenyl)carbamimidothioate is CS/C(=N\c1ccc(C)cc1)Nc1ccc(C)cc1.
What is the InChIKey of methyl N,N'-bis(4-methylphenyl)carbamimidothioate?
The InChIKey is NECQHGLWUJKDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S/c1-12-4-8-14(9-5-12)17-16(19-3)18-15-10-6-13(2)7-11-15/h4-11H,1-3H3,(H,17,18).
What are the key properties of methyl N,N'-bis(4-methylphenyl)carbamimidothioate?
methyl N,N'-bis(4-methylphenyl)carbamimidothioate has a molecular weight of 270.40 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N,N'-bis(4-methylphenyl)carbamimidothioate is sourced from PubChem (CID 2818277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).