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'}

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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).