1-[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

C13H14N2O2S — CID 692150

IUPAC1-[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(O)cc1
InChIInChI=1S/C13H14N2O2S/c1-7-11(8(2)16)12(15-13(18)14-7)9-3-5-10(17)6-4-9/h3-6,12,17H,1-2H3,(H2,14,15,18)/t12-/m0/s1
InChIKeyHXYWOOMRRCPRGK-LBPRGKRZSA-N
MW262.33 g/mol
LogP1.77
Rot. Bonds2

About 1-[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

1-[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (PubChem CID 692150) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 1-[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
PubChem CID692150
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name1-[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(O)cc1
InChIInChI=1S/C13H14N2O2S/c1-7-11(8(2)16)12(15-13(18)14-7)9-3-5-10(17)6-4-9/h3-6,12,17H,1-2H3,(H2,14,15,18)/t12-/m0/s1
InChIKeyHXYWOOMRRCPRGK-LBPRGKRZSA-N
XLogP1.77
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 7858281
4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile
CID 45103568
4-(4-hydroxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2878532
(4S)-4-(4-hydroxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1103283
4-(4-hydroxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2853735
1-[4-(3-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 3389636
1-(6-methyl-4-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)ethanone
CID 45066470
4-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2866744
1-[4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 110529625
N-(3,4-difluorophenyl)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2907574
(4R)-N-(3,4-difluorophenyl)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1337402
(4R)-N-(3-chloro-4-methylphenyl)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1351213

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (CID 692150) is 1-[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is CC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(O)cc1.
What is the InChIKey of 1-[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The InChIKey is HXYWOOMRRCPRGK-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-7-11(8(2)16)12(15-13(18)14-7)9-3-5-10(17)6-4-9/h3-6,12,17H,1-2H3,(H2,14,15,18)/t12-/m0/s1.
What are the key properties of 1-[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
1-[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone has a molecular weight of 262.33 g/mol, XLogP of 1.77, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is sourced from PubChem (CID 692150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).