3-(3-chloro-4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine

C11H11ClN2S — CID 169473961

IUPAC3-(3-chloro-4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine
SMILESCNCC=Cc1ccc(N=C=S)c(Cl)c1
InChIInChI=1S/C11H11ClN2S/c1-13-6-2-3-9-4-5-11(14-8-15)10(12)7-9/h2-5,7,13H,6H2,1H3
InChIKeyFTGHSESPUPYTIL-UHFFFAOYSA-N
MW238.74 g/mol
LogP3.31
Rot. Bonds4

About 3-(3-chloro-4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine

3-(3-chloro-4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine (PubChem CID 169473961) has the molecular formula C11H11ClN2S and a molecular weight of 238.74 g/mol. Its IUPAC name is 3-(3-chloro-4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine.

Molecular Properties

Compound Name3-(3-chloro-4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine
PubChem CID169473961
Molecular FormulaC11H11ClN2S
Molecular Weight238.74 g/mol
Exact Mass238.03
IUPAC Name3-(3-chloro-4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine
SMILESCNCC=Cc1ccc(N=C=S)c(Cl)c1
InChIInChI=1S/C11H11ClN2S/c1-13-6-2-3-9-4-5-11(14-8-15)10(12)7-9/h2-5,7,13H,6H2,1H3
InChIKeyFTGHSESPUPYTIL-UHFFFAOYSA-N
XLogP3.31
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.74
LogP ≤ 53.31
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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Related Compounds

4-(3-chloro-4-isothiocyanatophenyl)-N-methylbut-3-en-1-amine
CID 170496133
3-(4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine
CID 169473609
3-(3,5-dichloro-4-fluorophenyl)-N-methylprop-2-en-1-amine
CID 169473411
4-(3-chloro-4-fluorophenyl)-N-methylbut-3-en-1-amine
CID 170495335
2-chloro-1-isothiocyanato-4-nitrosobenzene
CID 174781388
3-(2-chloroquinolin-6-yl)-N-methylprop-2-en-1-amine
CID 169474297
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-methylprop-2-en-1-amine
CID 169474704
4-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-1-isothiocyanatobenzene
CID 18521121
3-[4-(chloromethyl)phenyl]-N-methylprop-2-en-1-amine
CID 169473141
3-(2,6-dichloro-4-pyridinyl)-N-methylprop-2-en-1-amine
CID 169474620
3-(3,4-dichlorophenyl)-N-propylprop-2-en-1-amine
CID 79346821
2-fluoro-4-[3-(methylamino)prop-1-enyl]phenol
CID 169473192

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine?
The IUPAC name of 3-(3-chloro-4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine (CID 169473961) is 3-(3-chloro-4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine.
What is the SMILES notation for 3-(3-chloro-4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine?
The canonical SMILES for 3-(3-chloro-4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine is CNCC=Cc1ccc(N=C=S)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine?
The InChIKey is FTGHSESPUPYTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2S/c1-13-6-2-3-9-4-5-11(14-8-15)10(12)7-9/h2-5,7,13H,6H2,1H3.
What are the key properties of 3-(3-chloro-4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine?
3-(3-chloro-4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine has a molecular weight of 238.74 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-isothiocyanatophenyl)-N-methylprop-2-en-1-amine is sourced from PubChem (CID 169473961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).