[4-[[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]amino]phenyl] thiocyanate

C19H21N5OS — CID 108793930

IUPAC[4-[[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]amino]phenyl] thiocyanate
SMILESCc1cc(C)nc(N2CCC(C(=O)Nc3ccc(SC#N)cc3)CC2)n1
InChIInChI=1S/C19H21N5OS/c1-13-11-14(2)22-19(21-13)24-9-7-15(8-10-24)18(25)23-16-3-5-17(6-4-16)26-12-20/h3-6,11,15H,7-10H2,1-2H3,(H,23,25)
InChIKeyIIOWIWOZEGHEEZ-UHFFFAOYSA-N
MW367.48 g/mol
LogP3.52
Rot. Bonds4

About [4-[[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]amino]phenyl] thiocyanate

[4-[[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]amino]phenyl] thiocyanate (PubChem CID 108793930) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is [4-[[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]amino]phenyl] thiocyanate
PubChem CID108793930
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name[4-[[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]amino]phenyl] thiocyanate
SMILESCc1cc(C)nc(N2CCC(C(=O)Nc3ccc(SC#N)cc3)CC2)n1
InChIInChI=1S/C19H21N5OS/c1-13-11-14(2)22-19(21-13)24-9-7-15(8-10-24)18(25)23-16-3-5-17(6-4-16)26-12-20/h3-6,11,15H,7-10H2,1-2H3,(H,23,25)
InChIKeyIIOWIWOZEGHEEZ-UHFFFAOYSA-N
XLogP3.52
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetamidophenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
CID 3223264
1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide
CID 108805731
N-[4-[(2S)-butan-2-yl]phenyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
CID 7435408
N-(2,3-dihydro-1H-inden-5-yl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
CID 648454
1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 108741161
1-(4,6-dimethylpyrimidin-2-yl)-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 108805765
(3R)-N-(4-acetamidophenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide
CID 7436254
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]cyclopropanecarboxamide
CID 15079946
2-[[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]amino]-5-methylbenzoic acid
CID 108805793
N-(2-bromo-4-methylphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
CID 108805686
N-(2-amino-2-oxoethyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
CID 3223325
[4-[(3-methylcyclohexanecarbonyl)amino]phenyl] thiocyanate
CID 154972346

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]amino]phenyl] thiocyanate (CID 108793930) is [4-[[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]amino]phenyl] thiocyanate is Cc1cc(C)nc(N2CCC(C(=O)Nc3ccc(SC#N)cc3)CC2)n1.
What is the InChIKey of [4-[[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]amino]phenyl] thiocyanate?
The InChIKey is IIOWIWOZEGHEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-13-11-14(2)22-19(21-13)24-9-7-15(8-10-24)18(25)23-16-3-5-17(6-4-16)26-12-20/h3-6,11,15H,7-10H2,1-2H3,(H,23,25).
What are the key properties of [4-[[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]amino]phenyl] thiocyanate?
[4-[[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]amino]phenyl] thiocyanate has a molecular weight of 367.48 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 108793930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).