5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline

C12H16N2OS — CID 59167888

IUPAC5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline
SMILESCCCN(C)c1cc(N=C=S)ccc1OC
InChIInChI=1S/C12H16N2OS/c1-4-7-14(2)11-8-10(13-9-16)5-6-12(11)15-3/h5-6,8H,4,7H2,1-3H3
InChIKeyLBBQVVIOTKQXDL-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.28
Rot. Bonds5

About 5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline

5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline (PubChem CID 59167888) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline.

Molecular Properties

Compound Name5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline
PubChem CID59167888
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline
SMILESCCCN(C)c1cc(N=C=S)ccc1OC
InChIInChI=1S/C12H16N2OS/c1-4-7-14(2)11-8-10(13-9-16)5-6-12(11)15-3/h5-6,8H,4,7H2,1-3H3
InChIKeyLBBQVVIOTKQXDL-UHFFFAOYSA-N
XLogP3.28
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-methyl-N-propylaniline
CID 23198488
4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1H-1,2,4-triazol-5-one
CID 143526963
N-ethyl-2-methoxy-N,5-dimethylaniline
CID 58577971
2,4-dihydroxy-5-propan-2-ylbenzohydrazide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1H-1,2,4-triazole-5-thione;1-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-oxoethyl]-3-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea;ethanol;bis(5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline)
CID 162156772
N'-(2-methoxy-5-methylphenyl)-N'-methylbutane-1,4-diamine
CID 94259004
4-(2,5-dimethoxy-N-methylanilino)butan-1-ol
CID 115217449
N-(bromomethyl)-5-ethyl-2-methoxy-N-methylaniline
CID 115261714
5-(2,5-dimethoxy-N-methylanilino)pentan-2-one
CID 115236316
N'-(5-ethyl-2-methoxyphenyl)-N,N'-dimethylmethanediamine
CID 115226672
5-tert-butyl-N-(2-chloroethyl)-2-methoxy-N-methylaniline
CID 115214686
1-butoxy-2-chloro-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene
CID 86066366
3-(5-bromo-2-methoxy-N-methylanilino)propane-1-thiol
CID 115224713

Frequently Asked Questions

What is the IUPAC name of 5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline?
The IUPAC name of 5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline (CID 59167888) is 5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline.
What is the SMILES notation for 5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline?
The canonical SMILES for 5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline is CCCN(C)c1cc(N=C=S)ccc1OC.
What is the InChIKey of 5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline?
The InChIKey is LBBQVVIOTKQXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-4-7-14(2)11-8-10(13-9-16)5-6-12(11)15-3/h5-6,8H,4,7H2,1-3H3.
What are the key properties of 5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline?
5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline has a molecular weight of 236.34 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline is sourced from PubChem (CID 59167888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).