4-butyl-N-(isothiocyanatomethyl)aniline

C12H16N2S — CID 90830281

IUPAC4-butyl-N-(isothiocyanatomethyl)aniline
SMILESCCCCc1ccc(NCN=C=S)cc1
InChIInChI=1S/C12H16N2S/c1-2-3-4-11-5-7-12(8-6-11)14-9-13-10-15/h5-8,14H,2-4,9H2,1H3
InChIKeyDSYXREOQRSTJLR-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.50
Rot. Bonds6

About 4-butyl-N-(isothiocyanatomethyl)aniline

4-butyl-N-(isothiocyanatomethyl)aniline (PubChem CID 90830281) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 4-butyl-N-(isothiocyanatomethyl)aniline.

Molecular Properties

Compound Name4-butyl-N-(isothiocyanatomethyl)aniline
PubChem CID90830281
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name4-butyl-N-(isothiocyanatomethyl)aniline
SMILESCCCCc1ccc(NCN=C=S)cc1
InChIInChI=1S/C12H16N2S/c1-2-3-4-11-5-7-12(8-6-11)14-9-13-10-15/h5-8,14H,2-4,9H2,1H3
InChIKeyDSYXREOQRSTJLR-UHFFFAOYSA-N
XLogP3.50
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.50
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'}

Analyze 4-butyl-N-(isothiocyanatomethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-(isothiocyanatomethyl)aniline?
The IUPAC name of 4-butyl-N-(isothiocyanatomethyl)aniline (CID 90830281) is 4-butyl-N-(isothiocyanatomethyl)aniline.
What is the SMILES notation for 4-butyl-N-(isothiocyanatomethyl)aniline?
The canonical SMILES for 4-butyl-N-(isothiocyanatomethyl)aniline is CCCCc1ccc(NCN=C=S)cc1.
What is the InChIKey of 4-butyl-N-(isothiocyanatomethyl)aniline?
The InChIKey is DSYXREOQRSTJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-2-3-4-11-5-7-12(8-6-11)14-9-13-10-15/h5-8,14H,2-4,9H2,1H3.
What are the key properties of 4-butyl-N-(isothiocyanatomethyl)aniline?
4-butyl-N-(isothiocyanatomethyl)aniline has a molecular weight of 220.34 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-(isothiocyanatomethyl)aniline is sourced from PubChem (CID 90830281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).