4-isothiocyanato-N-(propan-2-ylideneamino)aniline

C10H11N3S — CID 119092702

IUPAC4-isothiocyanato-N-(propan-2-ylideneamino)aniline
SMILESCC(C)=NNc1ccc(N=C=S)cc1
InChIInChI=1S/C10H11N3S/c1-8(2)12-13-10-5-3-9(4-6-10)11-7-14/h3-6,13H,1-2H3
InChIKeyRCGSGVNECPHFTB-UHFFFAOYSA-N
MW205.29 g/mol
LogP3.23
Rot. Bonds3

About 4-isothiocyanato-N-(propan-2-ylideneamino)aniline

4-isothiocyanato-N-(propan-2-ylideneamino)aniline (PubChem CID 119092702) has the molecular formula C10H11N3S and a molecular weight of 205.29 g/mol. Its IUPAC name is 4-isothiocyanato-N-(propan-2-ylideneamino)aniline.

Molecular Properties

Compound Name4-isothiocyanato-N-(propan-2-ylideneamino)aniline
PubChem CID119092702
Molecular FormulaC10H11N3S
Molecular Weight205.29 g/mol
Exact Mass205.07
IUPAC Name4-isothiocyanato-N-(propan-2-ylideneamino)aniline
SMILESCC(C)=NNc1ccc(N=C=S)cc1
InChIInChI=1S/C10H11N3S/c1-8(2)12-13-10-5-3-9(4-6-10)11-7-14/h3-6,13H,1-2H3
InChIKeyRCGSGVNECPHFTB-UHFFFAOYSA-N
XLogP3.23
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.29
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-isothiocyanato-N-(propan-2-ylideneamino)aniline?
The IUPAC name of 4-isothiocyanato-N-(propan-2-ylideneamino)aniline (CID 119092702) is 4-isothiocyanato-N-(propan-2-ylideneamino)aniline.
What is the SMILES notation for 4-isothiocyanato-N-(propan-2-ylideneamino)aniline?
The canonical SMILES for 4-isothiocyanato-N-(propan-2-ylideneamino)aniline is CC(C)=NNc1ccc(N=C=S)cc1.
What is the InChIKey of 4-isothiocyanato-N-(propan-2-ylideneamino)aniline?
The InChIKey is RCGSGVNECPHFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S/c1-8(2)12-13-10-5-3-9(4-6-10)11-7-14/h3-6,13H,1-2H3.
What are the key properties of 4-isothiocyanato-N-(propan-2-ylideneamino)aniline?
4-isothiocyanato-N-(propan-2-ylideneamino)aniline has a molecular weight of 205.29 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanato-N-(propan-2-ylideneamino)aniline is sourced from PubChem (CID 119092702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).