[4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]phenyl] thiocyanate

C18H19N3OS — CID 135556431

IUPAC[4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]phenyl] thiocyanate
SMILESCCN(CC)c1ccc(/C=N/c2ccc(SC#N)cc2)c(O)c1
InChIInChI=1S/C18H19N3OS/c1-3-21(4-2)16-8-5-14(18(22)11-16)12-20-15-6-9-17(10-7-15)23-13-19/h5-12,22H,3-4H2,1-2H3/b20-12+
InChIKeyURQJQZMRIWZYKN-UDWIEESQSA-N
MW325.44 g/mol
LogP4.56
Rot. Bonds6

About [4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]phenyl] thiocyanate

[4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]phenyl] thiocyanate (PubChem CID 135556431) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is [4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]phenyl] thiocyanate
PubChem CID135556431
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name[4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]phenyl] thiocyanate
SMILESCCN(CC)c1ccc(/C=N/c2ccc(SC#N)cc2)c(O)c1
InChIInChI=1S/C18H19N3OS/c1-3-21(4-2)16-8-5-14(18(22)11-16)12-20-15-6-9-17(10-7-15)23-13-19/h5-12,22H,3-4H2,1-2H3/b20-12+
InChIKeyURQJQZMRIWZYKN-UDWIEESQSA-N
XLogP4.56
TPSA59.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(diethylamino)-2-(phenyliminomethyl)phenol
CID 641174
2-[[4-(diethylamino)phenyl]iminomethyl]-5-[ethyl(methyl)amino]phenol
CID 142086910
2-[(3,4-dichlorophenyl)iminomethyl]-5-(diethylamino)phenol
CID 693567
5-(diethylamino)-2-[[4-(difluoromethoxy)phenyl]iminomethyl]phenol
CID 135774334
N-[4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]phenyl]acetamide
CID 738975
2-(1,3-benzodioxol-5-yliminomethyl)-5-(diethylamino)phenol
CID 2352957
5-(diethylamino)-2-[[4-(tetrazol-1-yl)phenyl]iminomethyl]phenol
CID 135774370
5-(diethylamino)-2-[(2,4,6-trimethylphenyl)iminomethyl]phenol
CID 830890
2-[(4-amino-3,5-dichlorophenyl)iminomethyl]-5-(diethylamino)phenol
CID 135675128
5-(diethylamino)-2-[[3-(hydroxymethyl)-4-methoxyphenyl]iminomethyl]phenol
CID 136733745
2-[[4-[(E)-2-anthracen-9-ylethenyl]phenyl]iminomethyl]-5-(diethylamino)phenol
CID 137082909
5-(diethylamino)-2-[[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]iminomethyl]phenol
CID 135774341

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]phenyl] thiocyanate?
The IUPAC name of [4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]phenyl] thiocyanate (CID 135556431) is [4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]phenyl] thiocyanate?
The canonical SMILES for [4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]phenyl] thiocyanate is CCN(CC)c1ccc(/C=N/c2ccc(SC#N)cc2)c(O)c1.
What is the InChIKey of [4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]phenyl] thiocyanate?
The InChIKey is URQJQZMRIWZYKN-UDWIEESQSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-3-21(4-2)16-8-5-14(18(22)11-16)12-20-15-6-9-17(10-7-15)23-13-19/h5-12,22H,3-4H2,1-2H3/b20-12+.
What are the key properties of [4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]phenyl] thiocyanate?
[4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]phenyl] thiocyanate has a molecular weight of 325.44 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]phenyl] thiocyanate is sourced from PubChem (CID 135556431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).