propan-2-yl (4R)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H24N2O2S — CID 40640109

IUPACpropan-2-yl (4R)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@@H](c2ccc(C(C)C)cc2)NC(=S)N1
InChIInChI=1S/C18H24N2O2S/c1-10(2)13-6-8-14(9-7-13)16-15(17(21)22-11(3)4)12(5)19-18(23)20-16/h6-11,16H,1-5H3,(H2,19,20,23)/t16-/m1/s1
InChIKeyRRBFZVMITDGMRO-MRXNPFEDSA-N
MW332.47 g/mol
LogP3.55
Rot. Bonds4

About propan-2-yl (4R)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl (4R)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 40640109) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is propan-2-yl (4R)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4R)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID40640109
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Namepropan-2-yl (4R)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@@H](c2ccc(C(C)C)cc2)NC(=S)N1
InChIInChI=1S/C18H24N2O2S/c1-10(2)13-6-8-14(9-7-13)16-15(17(21)22-11(3)4)12(5)19-18(23)20-16/h6-11,16H,1-5H3,(H2,19,20,23)/t16-/m1/s1
InChIKeyRRBFZVMITDGMRO-MRXNPFEDSA-N
XLogP3.55
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propan-2-yl (4R)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl (4R)-4-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 712586
propan-2-yl (4S)-6-methyl-4-(4-phenylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7993788
propan-2-yl 4-[4-[hydroxy(oxido)amino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 163158074
propan-2-yl (4S)-6-methyl-4-(4-pentoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27303653
propan-2-yl (4R)-4-(6-methoxynaphthalen-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9069735
N,N-diethyl-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42992048
propan-2-yl (4S)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652465
propan-2-yl (4S)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 958458
propan-2-yl (4S)-4-(2-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7528885
methyl 6-methyl-4-(4-propan-2-yloxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2885629
propan-2-yl (4R)-4-(2,6-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7832282
(4S)-N-(3,4-dimethylphenyl)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7689687

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4R)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl (4R)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 40640109) is propan-2-yl (4R)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl (4R)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl (4R)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(C(C)C)cc2)NC(=S)N1.
What is the InChIKey of propan-2-yl (4R)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RRBFZVMITDGMRO-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-10(2)13-6-8-14(9-7-13)16-15(17(21)22-11(3)4)12(5)19-18(23)20-16/h6-11,16H,1-5H3,(H2,19,20,23)/t16-/m1/s1.
What are the key properties of propan-2-yl (4R)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl (4R)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 332.47 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4R)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 40640109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).