2-isothiocyanato-N-prop-2-enylaniline

C10H10N2S — CID 174286741

IUPAC2-isothiocyanato-N-prop-2-enylaniline
SMILESC=CCNc1ccccc1N=C=S
InChIInChI=1S/C10H10N2S/c1-2-7-11-9-5-3-4-6-10(9)12-8-13/h2-6,11H,1,7H2
InChIKeyXGQNMQSZZBNAQL-UHFFFAOYSA-N
MW190.27 g/mol
LogP3.02
Rot. Bonds4

About 2-isothiocyanato-N-prop-2-enylaniline

2-isothiocyanato-N-prop-2-enylaniline (PubChem CID 174286741) has the molecular formula C10H10N2S and a molecular weight of 190.27 g/mol. Its IUPAC name is 2-isothiocyanato-N-prop-2-enylaniline.

Molecular Properties

Compound Name2-isothiocyanato-N-prop-2-enylaniline
PubChem CID174286741
Molecular FormulaC10H10N2S
Molecular Weight190.27 g/mol
Exact Mass190.06
IUPAC Name2-isothiocyanato-N-prop-2-enylaniline
SMILESC=CCNc1ccccc1N=C=S
InChIInChI=1S/C10H10N2S/c1-2-7-11-9-5-3-4-6-10(9)12-8-13/h2-6,11H,1,7H2
InChIKeyXGQNMQSZZBNAQL-UHFFFAOYSA-N
XLogP3.02
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isothiocyanato-N-prop-2-enylaniline?
The IUPAC name of 2-isothiocyanato-N-prop-2-enylaniline (CID 174286741) is 2-isothiocyanato-N-prop-2-enylaniline.
What is the SMILES notation for 2-isothiocyanato-N-prop-2-enylaniline?
The canonical SMILES for 2-isothiocyanato-N-prop-2-enylaniline is C=CCNc1ccccc1N=C=S.
What is the InChIKey of 2-isothiocyanato-N-prop-2-enylaniline?
The InChIKey is XGQNMQSZZBNAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2S/c1-2-7-11-9-5-3-4-6-10(9)12-8-13/h2-6,11H,1,7H2.
What are the key properties of 2-isothiocyanato-N-prop-2-enylaniline?
2-isothiocyanato-N-prop-2-enylaniline has a molecular weight of 190.27 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanato-N-prop-2-enylaniline is sourced from PubChem (CID 174286741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).