[4-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate

C16H16N4O2S2 — CID 135410704

IUPAC[4-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate
SMILESCCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(SC#N)cc2)n1
InChIInChI=1S/C16H16N4O2S2/c1-2-3-12-8-14(21)20-16(19-12)23-9-15(22)18-11-4-6-13(7-5-11)24-10-17/h4-8H,2-3,9H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyQRHHMQVQXRTAMN-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.03
Rot. Bonds7

About [4-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate

[4-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate (PubChem CID 135410704) has the molecular formula C16H16N4O2S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is [4-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate
PubChem CID135410704
Molecular FormulaC16H16N4O2S2
Molecular Weight360.46 g/mol
Exact Mass360.07
IUPAC Name[4-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate
SMILESCCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(SC#N)cc2)n1
InChIInChI=1S/C16H16N4O2S2/c1-2-3-12-8-14(21)20-16(19-12)23-9-15(22)18-11-4-6-13(7-5-11)24-10-17/h4-8H,2-3,9H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyQRHHMQVQXRTAMN-UHFFFAOYSA-N
XLogP3.03
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate with MolForge

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Related Compounds

BC11-38
CID 2052828
2-Butylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155145
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 135413939
2-Butan-2-ylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 3403301
N-{4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)(phenyl)sulfamoyl]phenyl}acetamide
CID 2965080
2-[({[4-(Difluoromethylthio)phenyl]amino}iminomethyl)amino]-6-methylpyrimidin-4-ol
CID 135519904
2-[(4-hydroxy-6-methyl-2-pyrimidinyl)thio]-N-[4-(1-piperidinylsulfonyl)phenyl]acetamide
CID 135406349
N-(4-methylphenyl)-2-[(4-oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)thio]acetamide
CID 135408881
2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
CID 2642676
2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 3236056
2-((3,6-dimethyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(4-fluorophenyl)acetamide
CID 3239552
2-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)propanamide
CID 42739082

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate (CID 135410704) is [4-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate is CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(SC#N)cc2)n1.
What is the InChIKey of [4-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate?
The InChIKey is QRHHMQVQXRTAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S2/c1-2-3-12-8-14(21)20-16(19-12)23-9-15(22)18-11-4-6-13(7-5-11)24-10-17/h4-8H,2-3,9H2,1H3,(H,18,22)(H,19,20,21).
What are the key properties of [4-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate?
[4-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate has a molecular weight of 360.46 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 135410704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).