methyl (6S)-3-cyclopropyl-4-(diethylcarbamothioylsulfanylmethyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

C21H27N3O3S2 — CID 30749999

IUPACmethyl (6S)-3-cyclopropyl-4-(diethylcarbamothioylsulfanylmethyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN(CC)C(=S)SCC1=C(C(=O)OC)[C@H](c2ccccc2)NC(=O)N1C1CC1
InChIInChI=1S/C21H27N3O3S2/c1-4-23(5-2)21(28)29-13-16-17(19(25)27-3)18(14-9-7-6-8-10-14)22-20(26)24(16)15-11-12-15/h6-10,15,18H,4-5,11-13H2,1-3H3,(H,22,26)/t18-/m0/s1
InChIKeyKQWQYWTVYQZKGK-SFHVURJKSA-N
MW433.60 g/mol
LogP3.70
Rot. Bonds7

About methyl (6S)-3-cyclopropyl-4-(diethylcarbamothioylsulfanylmethyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-3-cyclopropyl-4-(diethylcarbamothioylsulfanylmethyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 30749999) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is methyl (6S)-3-cyclopropyl-4-(diethylcarbamothioylsulfanylmethyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-cyclopropyl-4-(diethylcarbamothioylsulfanylmethyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID30749999
Molecular FormulaC21H27N3O3S2
Molecular Weight433.60 g/mol
Exact Mass433.15
IUPAC Namemethyl (6S)-3-cyclopropyl-4-(diethylcarbamothioylsulfanylmethyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN(CC)C(=S)SCC1=C(C(=O)OC)[C@H](c2ccccc2)NC(=O)N1C1CC1
InChIInChI=1S/C21H27N3O3S2/c1-4-23(5-2)21(28)29-13-16-17(19(25)27-3)18(14-9-7-6-8-10-14)22-20(26)24(16)15-11-12-15/h6-10,15,18H,4-5,11-13H2,1-3H3,(H,22,26)/t18-/m0/s1
InChIKeyKQWQYWTVYQZKGK-SFHVURJKSA-N
XLogP3.70
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (6S)-3-cyclopropyl-4-(diethylcarbamothioylsulfanylmethyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl 3-cyclopropyl-2-oxo-6-phenyl-4-(pyrimidin-2-ylsulfanylmethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 24665446
methyl 3-cyclopropyl-2-oxo-6-phenyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate
CID 24653031
methyl (6R)-3-cyclopropyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 30798424
methyl 3-cyclopropyl-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 24653156
methyl 3-cyclopropyl-4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 24653056
methyl (6S)-3-cyclopropyl-4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 51683439
methyl 3-cyclopropyl-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 24666335
methyl 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-cyclopropyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 24653055
methyl 3-cyclopropyl-4-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 24653106
methyl (6S)-3-cyclopropyl-4-[[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 38455480
methyl (6R)-3-cyclopropyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 8651102
methyl 3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42914688

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-cyclopropyl-4-(diethylcarbamothioylsulfanylmethyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3-cyclopropyl-4-(diethylcarbamothioylsulfanylmethyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 30749999) is methyl (6S)-3-cyclopropyl-4-(diethylcarbamothioylsulfanylmethyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-3-cyclopropyl-4-(diethylcarbamothioylsulfanylmethyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3-cyclopropyl-4-(diethylcarbamothioylsulfanylmethyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCN(CC)C(=S)SCC1=C(C(=O)OC)[C@H](c2ccccc2)NC(=O)N1C1CC1.
What is the InChIKey of methyl (6S)-3-cyclopropyl-4-(diethylcarbamothioylsulfanylmethyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is KQWQYWTVYQZKGK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c1-4-23(5-2)21(28)29-13-16-17(19(25)27-3)18(14-9-7-6-8-10-14)22-20(26)24(16)15-11-12-15/h6-10,15,18H,4-5,11-13H2,1-3H3,(H,22,26)/t18-/m0/s1.
What are the key properties of methyl (6S)-3-cyclopropyl-4-(diethylcarbamothioylsulfanylmethyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3-cyclopropyl-4-(diethylcarbamothioylsulfanylmethyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 433.60 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-cyclopropyl-4-(diethylcarbamothioylsulfanylmethyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 30749999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).