5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one;ethane;ethyl formate

C21H39N3O3S2 — CID 155704770

IUPAC5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one;ethane;ethyl formate
SMILESCC.CCC/C=C(/Nc1c(C)n(C)c(=O)n(C)c1=S)SCCCC.CCOC=O
InChIInChI=1S/C16H27N3OS2.C3H6O2.C2H6/c1-6-8-10-13(22-11-9-7-2)17-14-12(3)18(4)16(20)19(5)15(14)21;1-2-5-3-4;1-2/h10,17H,6-9,11H2,1-5H3;3H,2H2,1H3;1-2H3/b13-10-;;
InChIKeyUDPFNJGPCAJYKL-CAPVWHLOSA-N
MW445.70 g/mol
LogP5.55
Rot. Bonds10

About 5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one;ethane;ethyl formate

5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one;ethane;ethyl formate (PubChem CID 155704770) has the molecular formula C21H39N3O3S2 and a molecular weight of 445.70 g/mol. Its IUPAC name is 5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one;ethane;ethyl formate.

Molecular Properties

Compound Name5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one;ethane;ethyl formate
PubChem CID155704770
Molecular FormulaC21H39N3O3S2
Molecular Weight445.70 g/mol
Exact Mass445.24
IUPAC Name5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one;ethane;ethyl formate
SMILESCC.CCC/C=C(/Nc1c(C)n(C)c(=O)n(C)c1=S)SCCCC.CCOC=O
InChIInChI=1S/C16H27N3OS2.C3H6O2.C2H6/c1-6-8-10-13(22-11-9-7-2)17-14-12(3)18(4)16(20)19(5)15(14)21;1-2-5-3-4;1-2/h10,17H,6-9,11H2,1-5H3;3H,2H2,1H3;1-2H3/b13-10-;;
InChIKeyUDPFNJGPCAJYKL-CAPVWHLOSA-N
XLogP5.55
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.70
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one;ethane;ethyl formate 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

ethyl 4-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylbutanoate
CID 155185416
ethyl 3-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylpropanoate
CID 155185477
ethyl 4-[(E)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]but-1-enyl]sulfanylbutanoate
CID 155185494
ethane;methoxyethane;2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetaldehyde
CID 155704773
ethyl 2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetate
CID 155704810
5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one
CID 155704771
2-[(Z)-1-[(1,3,4-trimethyl-2-oxo-6-sulfanylidenepyrimidin-5-yl)amino]pent-1-enyl]sulfanylacetaldehyde
CID 155704774

Frequently Asked Questions

What is the IUPAC name of 5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one;ethane;ethyl formate?
The IUPAC name of 5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one;ethane;ethyl formate (CID 155704770) is 5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one;ethane;ethyl formate.
What is the SMILES notation for 5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one;ethane;ethyl formate?
The canonical SMILES for 5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one;ethane;ethyl formate is CC.CCC/C=C(/Nc1c(C)n(C)c(=O)n(C)c1=S)SCCCC.CCOC=O.
What is the InChIKey of 5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one;ethane;ethyl formate?
The InChIKey is UDPFNJGPCAJYKL-CAPVWHLOSA-N. The full InChI is InChI=1S/C16H27N3OS2.C3H6O2.C2H6/c1-6-8-10-13(22-11-9-7-2)17-14-12(3)18(4)16(20)19(5)15(14)21;1-2-5-3-4;1-2/h10,17H,6-9,11H2,1-5H3;3H,2H2,1H3;1-2H3/b13-10-;;.
What are the key properties of 5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one;ethane;ethyl formate?
5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one;ethane;ethyl formate has a molecular weight of 445.70 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one;ethane;ethyl formate is sourced from PubChem (CID 155704770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).