[4-[(dimethylamino)methyl]phenyl] thiocyanate

C10H12N2S — CID 144735689

IUPAC[4-[(dimethylamino)methyl]phenyl] thiocyanate
SMILESCN(C)Cc1ccc(SC#N)cc1
InChIInChI=1S/C10H12N2S/c1-12(2)7-9-3-5-10(6-4-9)13-8-11/h3-6H,7H2,1-2H3
InChIKeyUMECYQONJQWGQX-UHFFFAOYSA-N
MW192.29 g/mol
LogP2.32
Rot. Bonds3

About [4-[(dimethylamino)methyl]phenyl] thiocyanate

[4-[(dimethylamino)methyl]phenyl] thiocyanate (PubChem CID 144735689) has the molecular formula C10H12N2S and a molecular weight of 192.29 g/mol. Its IUPAC name is [4-[(dimethylamino)methyl]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[(dimethylamino)methyl]phenyl] thiocyanate
PubChem CID144735689
Molecular FormulaC10H12N2S
Molecular Weight192.29 g/mol
Exact Mass192.07
IUPAC Name[4-[(dimethylamino)methyl]phenyl] thiocyanate
SMILESCN(C)Cc1ccc(SC#N)cc1
InChIInChI=1S/C10H12N2S/c1-12(2)7-9-3-5-10(6-4-9)13-8-11/h3-6H,7H2,1-2H3
InChIKeyUMECYQONJQWGQX-UHFFFAOYSA-N
XLogP2.32
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.29
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-methylbutan-1-amine;(4-ethylphenyl) thiocyanate
CID 145317350
ethane;1-(4-ethylphenyl)-N,N-dimethylmethanamine
CID 143652476
ethane;1-(4-fluorophenyl)-N,N-dimethylmethanamine
CID 163403663
trisodium;4-thiocyanatobenzenethiolate
CID 145463025
N,N-dimethyl-1-phenylmethanamine;hydrobromide
CID 71398520
N,N-dimethyl-1-phenylmethanamine;phosphane
CID 174524909
N,N-dimethyl-1-phenylmethanamine;tetrahydrochloride
CID 172854351
benzene;N,N-dimethyl-1-phenylmethanamine;ethane
CID 90785154
(6-thiocyanatonaphthalen-2-yl) thiocyanate
CID 121009269
4-[(dimethylamino)methyl]-N-methylaniline
CID 59619039
sodium;(4-aminophenyl) thiocyanate;hydride
CID 173290931
[4-(dihydroxymethyl)phenyl] thiocyanate
CID 88504045

Frequently Asked Questions

What is the IUPAC name of [4-[(dimethylamino)methyl]phenyl] thiocyanate?
The IUPAC name of [4-[(dimethylamino)methyl]phenyl] thiocyanate (CID 144735689) is [4-[(dimethylamino)methyl]phenyl] thiocyanate.
What is the SMILES notation for [4-[(dimethylamino)methyl]phenyl] thiocyanate?
The canonical SMILES for [4-[(dimethylamino)methyl]phenyl] thiocyanate is CN(C)Cc1ccc(SC#N)cc1.
What is the InChIKey of [4-[(dimethylamino)methyl]phenyl] thiocyanate?
The InChIKey is UMECYQONJQWGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2S/c1-12(2)7-9-3-5-10(6-4-9)13-8-11/h3-6H,7H2,1-2H3.
What are the key properties of [4-[(dimethylamino)methyl]phenyl] thiocyanate?
[4-[(dimethylamino)methyl]phenyl] thiocyanate has a molecular weight of 192.29 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(dimethylamino)methyl]phenyl] thiocyanate is sourced from PubChem (CID 144735689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).