N-(4-hydroxyphenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide

C17H21N3O3S2 — CID 136686300

IUPACN-(4-hydroxyphenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
SMILESCC(C)SCc1cc(=O)[nH]c(SC(C)C(=O)Nc2ccc(O)cc2)n1
InChIInChI=1S/C17H21N3O3S2/c1-10(2)24-9-13-8-15(22)20-17(19-13)25-11(3)16(23)18-12-4-6-14(21)7-5-12/h4-8,10-11,21H,9H2,1-3H3,(H,18,23)(H,19,20,22)
InChIKeyKJNPOHVINFAFCD-UHFFFAOYSA-N
MW379.51 g/mol
LogP3.24
Rot. Bonds7

About N-(4-hydroxyphenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide

N-(4-hydroxyphenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide (PubChem CID 136686300) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
PubChem CID136686300
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC NameN-(4-hydroxyphenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
SMILESCC(C)SCc1cc(=O)[nH]c(SC(C)C(=O)Nc2ccc(O)cc2)n1
InChIInChI=1S/C17H21N3O3S2/c1-10(2)24-9-13-8-15(22)20-17(19-13)25-11(3)16(23)18-12-4-6-14(21)7-5-12/h4-8,10-11,21H,9H2,1-3H3,(H,18,23)(H,19,20,22)
InChIKeyKJNPOHVINFAFCD-UHFFFAOYSA-N
XLogP3.24
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136686307
N-(4-ethylphenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136686891
N-(4-hydroxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685480
N-(4-acetylphenyl)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136684566
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 136684499
N-(4-methoxyphenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136687098
methyl 2-[2-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135597016
N-(4-ethoxyphenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136684356
N-(4-acetamidophenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686428
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 136684531
methyl 2-[2-[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135734702
methyl 2-[6-oxo-2-[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135780566

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-hydroxyphenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide (CID 136686300) is N-(4-hydroxyphenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-hydroxyphenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide is CC(C)SCc1cc(=O)[nH]c(SC(C)C(=O)Nc2ccc(O)cc2)n1.
What is the InChIKey of N-(4-hydroxyphenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
The InChIKey is KJNPOHVINFAFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-10(2)24-9-13-8-15(22)20-17(19-13)25-11(3)16(23)18-12-4-6-14(21)7-5-12/h4-8,10-11,21H,9H2,1-3H3,(H,18,23)(H,19,20,22).
What are the key properties of N-(4-hydroxyphenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
N-(4-hydroxyphenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide has a molecular weight of 379.51 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 136686300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).