3-isothiocyanato-N,5-dimethylaniline

C9H10N2S — CID 23400541

IUPAC3-isothiocyanato-N,5-dimethylaniline
SMILESCNc1cc(C)cc(N=C=S)c1
InChIInChI=1S/C9H10N2S/c1-7-3-8(10-2)5-9(4-7)11-6-12/h3-5,10H,1-2H3
InChIKeyPCCTVIXXTGTZIV-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.77
Rot. Bonds2

About 3-isothiocyanato-N,5-dimethylaniline

3-isothiocyanato-N,5-dimethylaniline (PubChem CID 23400541) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 3-isothiocyanato-N,5-dimethylaniline.

Molecular Properties

Compound Name3-isothiocyanato-N,5-dimethylaniline
PubChem CID23400541
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name3-isothiocyanato-N,5-dimethylaniline
SMILESCNc1cc(C)cc(N=C=S)c1
InChIInChI=1S/C9H10N2S/c1-7-3-8(10-2)5-9(4-7)11-6-12/h3-5,10H,1-2H3
InChIKeyPCCTVIXXTGTZIV-UHFFFAOYSA-N
XLogP2.77
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-isothiocyanato-N,5-dimethylaniline?
The IUPAC name of 3-isothiocyanato-N,5-dimethylaniline (CID 23400541) is 3-isothiocyanato-N,5-dimethylaniline.
What is the SMILES notation for 3-isothiocyanato-N,5-dimethylaniline?
The canonical SMILES for 3-isothiocyanato-N,5-dimethylaniline is CNc1cc(C)cc(N=C=S)c1.
What is the InChIKey of 3-isothiocyanato-N,5-dimethylaniline?
The InChIKey is PCCTVIXXTGTZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c1-7-3-8(10-2)5-9(4-7)11-6-12/h3-5,10H,1-2H3.
What are the key properties of 3-isothiocyanato-N,5-dimethylaniline?
3-isothiocyanato-N,5-dimethylaniline has a molecular weight of 178.26 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isothiocyanato-N,5-dimethylaniline is sourced from PubChem (CID 23400541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).