(2Z,4Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N,5-dimethyl-2-propan-2-ylhepta-2,4-dienamide;methanethiol

C23H31Cl2N5O4S — CID 155720211

IUPAC(2Z,4Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N,5-dimethyl-2-propan-2-ylhepta-2,4-dienamide;methanethiol
SMILESCC/C(C)=C(/C=C(\C(=O)NC)C(C)C)Oc1c(Cl)cc(-n2nc(CN)c(=O)[nH]c2=O)cc1Cl.CS
InChIInChI=1S/C22H27Cl2N5O4.CH4S/c1-6-12(4)18(9-14(11(2)3)20(30)26-5)33-19-15(23)7-13(8-16(19)24)29-22(32)27-21(31)17(10-25)28-29;1-2/h7-9,11H,6,10,25H2,1-5H3,(H,26,30)(H,27,31,32);2H,1H3/b14-9-,18-12-;
InChIKeyCMADFXRBZZJSAO-XAYUWMJUSA-N
MW544.51 g/mol
LogP3.62
Rot. Bonds8

About (2Z,4Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N,5-dimethyl-2-propan-2-ylhepta-2,4-dienamide;methanethiol

(2Z,4Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N,5-dimethyl-2-propan-2-ylhepta-2,4-dienamide;methanethiol (PubChem CID 155720211) has the molecular formula C23H31Cl2N5O4S and a molecular weight of 544.51 g/mol. Its IUPAC name is (2Z,4Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N,5-dimethyl-2-propan-2-ylhepta-2,4-dienamide;methanethiol.

Molecular Properties

Compound Name(2Z,4Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N,5-dimethyl-2-propan-2-ylhepta-2,4-dienamide;methanethiol
PubChem CID155720211
Molecular FormulaC23H31Cl2N5O4S
Molecular Weight544.51 g/mol
Exact Mass543.15
IUPAC Name(2Z,4Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N,5-dimethyl-2-propan-2-ylhepta-2,4-dienamide;methanethiol
SMILESCC/C(C)=C(/C=C(\C(=O)NC)C(C)C)Oc1c(Cl)cc(-n2nc(CN)c(=O)[nH]c2=O)cc1Cl.CS
InChIInChI=1S/C22H27Cl2N5O4.CH4S/c1-6-12(4)18(9-14(11(2)3)20(30)26-5)33-19-15(23)7-13(8-16(19)24)29-22(32)27-21(31)17(10-25)28-29;1-2/h7-9,11H,6,10,25H2,1-5H3,(H,26,30)(H,27,31,32);2H,1H3/b14-9-,18-12-;
InChIKeyCMADFXRBZZJSAO-XAYUWMJUSA-N
XLogP3.62
TPSA132.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.51
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2Z,4Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N,5-dimethyl-2-propan-2-ylhepta-2,4-dienamide;methanethiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N,5-dimethyl-2-propan-2-ylhepta-2,4-dienamide;methanethiol?
The IUPAC name of (2Z,4Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N,5-dimethyl-2-propan-2-ylhepta-2,4-dienamide;methanethiol (CID 155720211) is (2Z,4Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N,5-dimethyl-2-propan-2-ylhepta-2,4-dienamide;methanethiol.
What is the SMILES notation for (2Z,4Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N,5-dimethyl-2-propan-2-ylhepta-2,4-dienamide;methanethiol?
The canonical SMILES for (2Z,4Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N,5-dimethyl-2-propan-2-ylhepta-2,4-dienamide;methanethiol is CC/C(C)=C(/C=C(\C(=O)NC)C(C)C)Oc1c(Cl)cc(-n2nc(CN)c(=O)[nH]c2=O)cc1Cl.CS.
What is the InChIKey of (2Z,4Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N,5-dimethyl-2-propan-2-ylhepta-2,4-dienamide;methanethiol?
The InChIKey is CMADFXRBZZJSAO-XAYUWMJUSA-N. The full InChI is InChI=1S/C22H27Cl2N5O4.CH4S/c1-6-12(4)18(9-14(11(2)3)20(30)26-5)33-19-15(23)7-13(8-16(19)24)29-22(32)27-21(31)17(10-25)28-29;1-2/h7-9,11H,6,10,25H2,1-5H3,(H,26,30)(H,27,31,32);2H,1H3/b14-9-,18-12-;.
What are the key properties of (2Z,4Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N,5-dimethyl-2-propan-2-ylhepta-2,4-dienamide;methanethiol?
(2Z,4Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N,5-dimethyl-2-propan-2-ylhepta-2,4-dienamide;methanethiol has a molecular weight of 544.51 g/mol, XLogP of 3.62, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N,5-dimethyl-2-propan-2-ylhepta-2,4-dienamide;methanethiol is sourced from PubChem (CID 155720211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).