3-methylbut-2-enyl N-[2-[[(N'-benzyl-N-methylsulfinylcarbamimidoyl)amino]methyl]-6-morpholin-4-ylpyrimidin-4-yl]-N'-but-3-en-2-ylcarbamimidothioate

C28H40N8O2S2 — CID 143166691

IUPAC3-methylbut-2-enyl N-[2-[[(N'-benzyl-N-methylsulfinylcarbamimidoyl)amino]methyl]-6-morpholin-4-ylpyrimidin-4-yl]-N'-but-3-en-2-ylcarbamimidothioate
SMILESC=CC(C)/N=C(/Nc1cc(N2CCOCC2)nc(CN/C(=N/Cc2ccccc2)NS(C)=O)n1)SCC=C(C)C
InChIInChI=1S/C28H40N8O2S2/c1-6-22(4)31-28(39-17-12-21(2)3)34-24-18-26(36-13-15-38-16-14-36)33-25(32-24)20-30-27(35-40(5)37)29-19-23-10-8-7-9-11-23/h6-12,18,22H,1,13-17,19-20H2,2-5H3,(H2,29,30,35)(H,31,32,33,34)
InChIKeyXXMJDNXGEBXPJG-UHFFFAOYSA-N
MW584.82 g/mol
LogP3.88
Rot. Bonds11

About 3-methylbut-2-enyl N-[2-[[(N'-benzyl-N-methylsulfinylcarbamimidoyl)amino]methyl]-6-morpholin-4-ylpyrimidin-4-yl]-N'-but-3-en-2-ylcarbamimidothioate

3-methylbut-2-enyl N-[2-[[(N'-benzyl-N-methylsulfinylcarbamimidoyl)amino]methyl]-6-morpholin-4-ylpyrimidin-4-yl]-N'-but-3-en-2-ylcarbamimidothioate (PubChem CID 143166691) has the molecular formula C28H40N8O2S2 and a molecular weight of 584.82 g/mol. Its IUPAC name is 3-methylbut-2-enyl N-[2-[[(N'-benzyl-N-methylsulfinylcarbamimidoyl)amino]methyl]-6-morpholin-4-ylpyrimidin-4-yl]-N'-but-3-en-2-ylcarbamimidothioate.

Molecular Properties

Compound Name3-methylbut-2-enyl N-[2-[[(N'-benzyl-N-methylsulfinylcarbamimidoyl)amino]methyl]-6-morpholin-4-ylpyrimidin-4-yl]-N'-but-3-en-2-ylcarbamimidothioate
PubChem CID143166691
Molecular FormulaC28H40N8O2S2
Molecular Weight584.82 g/mol
Exact Mass584.27
IUPAC Name3-methylbut-2-enyl N-[2-[[(N'-benzyl-N-methylsulfinylcarbamimidoyl)amino]methyl]-6-morpholin-4-ylpyrimidin-4-yl]-N'-but-3-en-2-ylcarbamimidothioate
SMILESC=CC(C)/N=C(/Nc1cc(N2CCOCC2)nc(CN/C(=N/Cc2ccccc2)NS(C)=O)n1)SCC=C(C)C
InChIInChI=1S/C28H40N8O2S2/c1-6-22(4)31-28(39-17-12-21(2)3)34-24-18-26(36-13-15-38-16-14-36)33-25(32-24)20-30-27(35-40(5)37)29-19-23-10-8-7-9-11-23/h6-12,18,22H,1,13-17,19-20H2,2-5H3,(H2,29,30,35)(H,31,32,33,34)
InChIKeyXXMJDNXGEBXPJG-UHFFFAOYSA-N
XLogP3.88
TPSA116.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.82
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]-3-phenylprop-2-enamide
CID 71807450
N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]benzamide
CID 91966835
2-(aminomethyl)-N-benzyl-6-morpholin-4-ylpyrimidin-4-amine
CID 71454917
2-benzyl-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 110954776
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134132
2-benzyl-1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110954495
N-[[4-[(2E)-2-(2,3-dihydroinden-1-ylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]methyl]-2-[[(2E,5Z)-octa-2,5,7-trien-3-yl]amino]prop-2-enamide;ethane
CID 143166665
2-methyl-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]propanamide
CID 72718086
N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]-1,3-benzothiazole-2-carboxamide
CID 122319061
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110953264
2-ethylsulfanyl-N-(2-hydroxy-3-phenylpropyl)-4-methyl-6-morpholin-4-ylpyridine-3-carboxamide
CID 56963517
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111313302

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl N-[2-[[(N'-benzyl-N-methylsulfinylcarbamimidoyl)amino]methyl]-6-morpholin-4-ylpyrimidin-4-yl]-N'-but-3-en-2-ylcarbamimidothioate?
The IUPAC name of 3-methylbut-2-enyl N-[2-[[(N'-benzyl-N-methylsulfinylcarbamimidoyl)amino]methyl]-6-morpholin-4-ylpyrimidin-4-yl]-N'-but-3-en-2-ylcarbamimidothioate (CID 143166691) is 3-methylbut-2-enyl N-[2-[[(N'-benzyl-N-methylsulfinylcarbamimidoyl)amino]methyl]-6-morpholin-4-ylpyrimidin-4-yl]-N'-but-3-en-2-ylcarbamimidothioate.
What is the SMILES notation for 3-methylbut-2-enyl N-[2-[[(N'-benzyl-N-methylsulfinylcarbamimidoyl)amino]methyl]-6-morpholin-4-ylpyrimidin-4-yl]-N'-but-3-en-2-ylcarbamimidothioate?
The canonical SMILES for 3-methylbut-2-enyl N-[2-[[(N'-benzyl-N-methylsulfinylcarbamimidoyl)amino]methyl]-6-morpholin-4-ylpyrimidin-4-yl]-N'-but-3-en-2-ylcarbamimidothioate is C=CC(C)/N=C(/Nc1cc(N2CCOCC2)nc(CN/C(=N/Cc2ccccc2)NS(C)=O)n1)SCC=C(C)C.
What is the InChIKey of 3-methylbut-2-enyl N-[2-[[(N'-benzyl-N-methylsulfinylcarbamimidoyl)amino]methyl]-6-morpholin-4-ylpyrimidin-4-yl]-N'-but-3-en-2-ylcarbamimidothioate?
The InChIKey is XXMJDNXGEBXPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N8O2S2/c1-6-22(4)31-28(39-17-12-21(2)3)34-24-18-26(36-13-15-38-16-14-36)33-25(32-24)20-30-27(35-40(5)37)29-19-23-10-8-7-9-11-23/h6-12,18,22H,1,13-17,19-20H2,2-5H3,(H2,29,30,35)(H,31,32,33,34).
What are the key properties of 3-methylbut-2-enyl N-[2-[[(N'-benzyl-N-methylsulfinylcarbamimidoyl)amino]methyl]-6-morpholin-4-ylpyrimidin-4-yl]-N'-but-3-en-2-ylcarbamimidothioate?
3-methylbut-2-enyl N-[2-[[(N'-benzyl-N-methylsulfinylcarbamimidoyl)amino]methyl]-6-morpholin-4-ylpyrimidin-4-yl]-N'-but-3-en-2-ylcarbamimidothioate has a molecular weight of 584.82 g/mol, XLogP of 3.88, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl N-[2-[[(N'-benzyl-N-methylsulfinylcarbamimidoyl)amino]methyl]-6-morpholin-4-ylpyrimidin-4-yl]-N'-but-3-en-2-ylcarbamimidothioate is sourced from PubChem (CID 143166691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).