methyl (4S)-6-methyl-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H16N2O2S — CID 8871427

IUPACmethyl (4S)-6-methyl-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc2ccccc2c1
InChIInChI=1S/C17H16N2O2S/c1-10-14(16(20)21-2)15(19-17(22)18-10)13-8-7-11-5-3-4-6-12(11)9-13/h3-9,15H,1-2H3,(H2,18,19,22)/t15-/m0/s1
InChIKeyWJNAJOORFACODN-HNNXBMFYSA-N
MW312.39 g/mol
LogP2.81
Rot. Bonds2

About methyl (4S)-6-methyl-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-6-methyl-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8871427) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl (4S)-6-methyl-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-methyl-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8871427
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Namemethyl (4S)-6-methyl-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc2ccccc2c1
InChIInChI=1S/C17H16N2O2S/c1-10-14(16(20)21-2)15(19-17(22)18-10)13-8-7-11-5-3-4-6-12(11)9-13/h3-9,15H,1-2H3,(H2,18,19,22)/t15-/m0/s1
InChIKeyWJNAJOORFACODN-HNNXBMFYSA-N
XLogP2.81
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.81
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

methyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2728918
methyl 6-methyl-4-(3-phenoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2858240
methyl (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7858845
methyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 803208
methyl (4S)-4-(4-benzoyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7160899
methyl (4R)-4-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 724373
methyl 4-(4-acetyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21237135
propan-2-yl (4R)-4-(6-methoxynaphthalen-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9069735
methyl 4-[4-[4-[4-(5-methoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]butoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235526
methyl 6-methyl-4-(4-propan-2-yloxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2885629
methyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2914178
methyl (4R)-6-methyl-4-(3-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7317875

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-methyl-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-6-methyl-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8871427) is methyl (4S)-6-methyl-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-6-methyl-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-6-methyl-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc2ccccc2c1.
What is the InChIKey of methyl (4S)-6-methyl-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WJNAJOORFACODN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-10-14(16(20)21-2)15(19-17(22)18-10)13-8-7-11-5-3-4-6-12(11)9-13/h3-9,15H,1-2H3,(H2,18,19,22)/t15-/m0/s1.
What are the key properties of methyl (4S)-6-methyl-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-6-methyl-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-6-methyl-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8871427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).