[4-[(3,4-dimethoxyphenyl)carbamoylamino]phenyl] thiocyanate

C16H15N3O3S — CID 108866232

IUPAC[4-[(3,4-dimethoxyphenyl)carbamoylamino]phenyl] thiocyanate
SMILESCOc1ccc(NC(=O)Nc2ccc(SC#N)cc2)cc1OC
InChIInChI=1S/C16H15N3O3S/c1-21-14-8-5-12(9-15(14)22-2)19-16(20)18-11-3-6-13(7-4-11)23-10-17/h3-9H,1-2H3,(H2,18,19,20)
InChIKeyTUTPVGZNSMFGIQ-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.92
Rot. Bonds5

About [4-[(3,4-dimethoxyphenyl)carbamoylamino]phenyl] thiocyanate

[4-[(3,4-dimethoxyphenyl)carbamoylamino]phenyl] thiocyanate (PubChem CID 108866232) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is [4-[(3,4-dimethoxyphenyl)carbamoylamino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[(3,4-dimethoxyphenyl)carbamoylamino]phenyl] thiocyanate
PubChem CID108866232
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name[4-[(3,4-dimethoxyphenyl)carbamoylamino]phenyl] thiocyanate
SMILESCOc1ccc(NC(=O)Nc2ccc(SC#N)cc2)cc1OC
InChIInChI=1S/C16H15N3O3S/c1-21-14-8-5-12(9-15(14)22-2)19-16(20)18-11-3-6-13(7-4-11)23-10-17/h3-9H,1-2H3,(H2,18,19,20)
InChIKeyTUTPVGZNSMFGIQ-UHFFFAOYSA-N
XLogP3.92
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)urea
CID 23764462
[4-[(3-methylphenyl)carbamoylamino]phenyl] thiocyanate
CID 108887985
1-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)urea
CID 108866246
[4-[[2-(3,4-diethoxyanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108519892
1-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)urea
CID 4995213
1-(3,4-dimethoxyphenyl)-3-(3-fluoro-4-methylphenyl)urea
CID 971209
(3,4-dimethoxyphenyl)urea
CID 21197430
[4-[(2-hydroxyphenyl)carbamoylamino]phenyl] thiocyanate
CID 108871509
1-(3,4-dimethoxyphenyl)-3-(3-ethylpent-1-yn-3-yl)urea
CID 6470201
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287
1-(3,4-dimethoxyphenyl)-3-prop-2-enylurea
CID 17277594
methyl 4-oxo-4-(4-thiocyanatoanilino)butanoate
CID 108797555

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dimethoxyphenyl)carbamoylamino]phenyl] thiocyanate?
The IUPAC name of [4-[(3,4-dimethoxyphenyl)carbamoylamino]phenyl] thiocyanate (CID 108866232) is [4-[(3,4-dimethoxyphenyl)carbamoylamino]phenyl] thiocyanate.
What is the SMILES notation for [4-[(3,4-dimethoxyphenyl)carbamoylamino]phenyl] thiocyanate?
The canonical SMILES for [4-[(3,4-dimethoxyphenyl)carbamoylamino]phenyl] thiocyanate is COc1ccc(NC(=O)Nc2ccc(SC#N)cc2)cc1OC.
What is the InChIKey of [4-[(3,4-dimethoxyphenyl)carbamoylamino]phenyl] thiocyanate?
The InChIKey is TUTPVGZNSMFGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-21-14-8-5-12(9-15(14)22-2)19-16(20)18-11-3-6-13(7-4-11)23-10-17/h3-9H,1-2H3,(H2,18,19,20).
What are the key properties of [4-[(3,4-dimethoxyphenyl)carbamoylamino]phenyl] thiocyanate?
[4-[(3,4-dimethoxyphenyl)carbamoylamino]phenyl] thiocyanate has a molecular weight of 329.38 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dimethoxyphenyl)carbamoylamino]phenyl] thiocyanate is sourced from PubChem (CID 108866232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).