[(4S)-4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone

C18H14BrClN2OS — CID 25425963

IUPAC[(4S)-4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone
SMILESCC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(Br)cc2)NC(=S)N1
InChIInChI=1S/C18H14BrClN2OS/c1-10-15(17(23)12-4-8-14(20)9-5-12)16(22-18(24)21-10)11-2-6-13(19)7-3-11/h2-9,16H,1H3,(H2,21,22,24)/t16-/m0/s1
InChIKeyCOKJNSWJODVMLF-INIZCTEOSA-N
MW421.75 g/mol
LogP4.78
Rot. Bonds3

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

[(4S)-4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone (PubChem CID 25425963) has the molecular formula C18H14BrClN2OS and a molecular weight of 421.75 g/mol. Its IUPAC name is [(4S)-4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[(4S)-4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone
PubChem CID25425963
Molecular FormulaC18H14BrClN2OS
Molecular Weight421.75 g/mol
Exact Mass419.97
IUPAC Name[(4S)-4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone
SMILESCC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(Br)cc2)NC(=S)N1
InChIInChI=1S/C18H14BrClN2OS/c1-10-15(17(23)12-4-8-14(20)9-5-12)16(22-18(24)21-10)11-2-6-13(19)7-3-11/h2-9,16H,1H3,(H2,21,22,24)/t16-/m0/s1
InChIKeyCOKJNSWJODVMLF-INIZCTEOSA-N
XLogP4.78
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.75
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone
CID 4834818
[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
CID 7858281
methyl (4R)-4-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 724373
(4R)-5-benzoyl-4-(4-chlorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 745700
(4S)-4-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 7870441
propan-2-yl (4R)-4-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 712586
4-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2951730
(4R)-5-(4-chlorobenzoyl)-6-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 7870448
4-(4-bromophenyl)-N-(3,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2952461
2-methylpropyl (4S)-4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7123807
(4R)-4-(4-bromophenyl)-N-(2-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 27600970
1-[(4S)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 692150

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [(4S)-4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone (CID 25425963) is [(4S)-4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [(4S)-4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [(4S)-4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone is CC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(Br)cc2)NC(=S)N1.
What is the InChIKey of [(4S)-4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone?
The InChIKey is COKJNSWJODVMLF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H14BrClN2OS/c1-10-15(17(23)12-4-8-14(20)9-5-12)16(22-18(24)21-10)11-2-6-13(19)7-3-11/h2-9,16H,1H3,(H2,21,22,24)/t16-/m0/s1.
What are the key properties of [(4S)-4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone?
[(4S)-4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone has a molecular weight of 421.75 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 25425963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).