[(4S)-6-methyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone

C17H21N3O2S — CID 7859084

IUPAC[(4S)-6-methyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESCC1=C(C(=O)N2CCOCC2)[C@H](c2cccc(C)c2)NC(=S)N1
InChIInChI=1S/C17H21N3O2S/c1-11-4-3-5-13(10-11)15-14(12(2)18-17(23)19-15)16(21)20-6-8-22-9-7-20/h3-5,10,15H,6-9H2,1-2H3,(H2,18,19,23)/t15-/m0/s1
InChIKeyVDCYCTMMBZNIHJ-HNNXBMFYSA-N
MW331.44 g/mol
LogP1.65
Rot. Bonds2

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

[(4S)-6-methyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone (PubChem CID 7859084) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is [(4S)-6-methyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(4S)-6-methyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
PubChem CID7859084
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name[(4S)-6-methyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESCC1=C(C(=O)N2CCOCC2)[C@H](c2cccc(C)c2)NC(=S)N1
InChIInChI=1S/C17H21N3O2S/c1-11-4-3-5-13(10-11)15-14(12(2)18-17(23)19-15)16(21)20-6-8-22-9-7-20/h3-5,10,15H,6-9H2,1-2H3,(H2,18,19,23)/t15-/m0/s1
InChIKeyVDCYCTMMBZNIHJ-HNNXBMFYSA-N
XLogP1.65
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46134948
[(4R)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 7799345
[(4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 7797573
[(4R)-4-(4-tert-butylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 35693053
[4-(2-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46802526
[4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46802576
(4S)-4-(3-fluorophenyl)-6-methyl-5-(morpholine-4-carbonyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 886722
[(4S)-4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 7799709
[(4R)-4-(2,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 7800130
[(4R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 51929905
[6-methyl-4-(2-propan-2-yloxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 3386685
[4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(3-methylphenyl)methanone
CID 143291298

Frequently Asked Questions

What is the IUPAC name of [(4S)-6-methyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(4S)-6-methyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone (CID 7859084) is [(4S)-6-methyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(4S)-6-methyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(4S)-6-methyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone is CC1=C(C(=O)N2CCOCC2)[C@H](c2cccc(C)c2)NC(=S)N1.
What is the InChIKey of [(4S)-6-methyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone?
The InChIKey is VDCYCTMMBZNIHJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-11-4-3-5-13(10-11)15-14(12(2)18-17(23)19-15)16(21)20-6-8-22-9-7-20/h3-5,10,15H,6-9H2,1-2H3,(H2,18,19,23)/t15-/m0/s1.
What are the key properties of [(4S)-6-methyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone?
[(4S)-6-methyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone has a molecular weight of 331.44 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-6-methyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 7859084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).