1-[(4R)-6-(4-fluorophenyl)-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

C21H19FN2O2S — CID 9069820

IUPAC1-[(4R)-6-(4-fluorophenyl)-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESC=CCOc1cccc([C@H]2NC(=S)NC(c3ccc(F)cc3)=C2C(C)=O)c1
InChIInChI=1S/C21H19FN2O2S/c1-3-11-26-17-6-4-5-15(12-17)20-18(13(2)25)19(23-21(27)24-20)14-7-9-16(22)10-8-14/h3-10,12,20H,1,11H2,2H3,(H2,23,24,27)/t20-/m1/s1
InChIKeySCHNTTMVKQPBEH-HXUWFJFHSA-N
MW382.46 g/mol
LogP3.91
Rot. Bonds6

About 1-[(4R)-6-(4-fluorophenyl)-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

1-[(4R)-6-(4-fluorophenyl)-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (PubChem CID 9069820) has the molecular formula C21H19FN2O2S and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-[(4R)-6-(4-fluorophenyl)-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4R)-6-(4-fluorophenyl)-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
PubChem CID9069820
Molecular FormulaC21H19FN2O2S
Molecular Weight382.46 g/mol
Exact Mass382.12
IUPAC Name1-[(4R)-6-(4-fluorophenyl)-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESC=CCOc1cccc([C@H]2NC(=S)NC(c3ccc(F)cc3)=C2C(C)=O)c1
InChIInChI=1S/C21H19FN2O2S/c1-3-11-26-17-6-4-5-15(12-17)20-18(13(2)25)19(23-21(27)24-20)14-7-9-16(22)10-8-14/h3-10,12,20H,1,11H2,2H3,(H2,23,24,27)/t20-/m1/s1
InChIKeySCHNTTMVKQPBEH-HXUWFJFHSA-N
XLogP3.91
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4S)-6-(4-fluorophenyl)-4-(6-methoxynaphthalen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 9069795
(4S)-N,N,6-trimethyl-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8872214
methyl 4-[(4S)-5-acetyl-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
CID 8652571
1-[(4S)-6-(4-methylphenyl)-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 9070174
(4S)-N-(4-methoxyphenyl)-6-methyl-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8872097
1-[(4R)-4-(4-chloro-3-nitrophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8652566
1-[(4S)-4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 11930657
1-[(4R)-6-(4-chlorophenyl)-4-(2,6-difluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651628
1-[(4S)-4-(2,6-difluorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651950
2-[4-[(4R)-5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetonitrile
CID 8871903
4-[3-[3-(4-fluorophenoxy)propoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 44540149
methyl 4-(4-acetyloxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10139456

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-6-(4-fluorophenyl)-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[(4R)-6-(4-fluorophenyl)-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (CID 9069820) is 1-[(4R)-6-(4-fluorophenyl)-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[(4R)-6-(4-fluorophenyl)-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[(4R)-6-(4-fluorophenyl)-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is C=CCOc1cccc([C@H]2NC(=S)NC(c3ccc(F)cc3)=C2C(C)=O)c1.
What is the InChIKey of 1-[(4R)-6-(4-fluorophenyl)-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The InChIKey is SCHNTTMVKQPBEH-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H19FN2O2S/c1-3-11-26-17-6-4-5-15(12-17)20-18(13(2)25)19(23-21(27)24-20)14-7-9-16(22)10-8-14/h3-10,12,20H,1,11H2,2H3,(H2,23,24,27)/t20-/m1/s1.
What are the key properties of 1-[(4R)-6-(4-fluorophenyl)-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
1-[(4R)-6-(4-fluorophenyl)-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone has a molecular weight of 382.46 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-6-(4-fluorophenyl)-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is sourced from PubChem (CID 9069820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).