4-[4,6-bis[(E)-2-(4-methoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide

C27H31BrN4O3S — CID 162660764

IUPAC4-[4,6-bis[(E)-2-(4-methoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCCCCOc1nc(/C=C/c2ccc(OC)cc2)cc(/C=C/c2ccc(OC)cc2)n1
InChIInChI=1S/C27H30N4O3S.BrH/c1-32-24-13-7-20(8-14-24)5-11-22-19-23(12-6-21-9-15-25(33-2)16-10-21)31-27(30-22)34-17-3-4-18-35-26(28)29;/h5-16,19H,3-4,17-18H2,1-2H3,(H3,28,29);1H/b11-5+,12-6+;
InChIKeyICMRGXARFHAWTN-JPAPVDFESA-N
MW571.54 g/mol
LogP6.20
Rot. Bonds12

About 4-[4,6-bis[(E)-2-(4-methoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide

4-[4,6-bis[(E)-2-(4-methoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide (PubChem CID 162660764) has the molecular formula C27H31BrN4O3S and a molecular weight of 571.54 g/mol. Its IUPAC name is 4-[4,6-bis[(E)-2-(4-methoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name4-[4,6-bis[(E)-2-(4-methoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide
PubChem CID162660764
Molecular FormulaC27H31BrN4O3S
Molecular Weight571.54 g/mol
Exact Mass570.13
IUPAC Name4-[4,6-bis[(E)-2-(4-methoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCCCCOc1nc(/C=C/c2ccc(OC)cc2)cc(/C=C/c2ccc(OC)cc2)n1
InChIInChI=1S/C27H30N4O3S.BrH/c1-32-24-13-7-20(8-14-24)5-11-22-19-23(12-6-21-9-15-25(33-2)16-10-21)31-27(30-22)34-17-3-4-18-35-26(28)29;/h5-16,19H,3-4,17-18H2,1-2H3,(H3,28,29);1H/b11-5+,12-6+;
InChIKeyICMRGXARFHAWTN-JPAPVDFESA-N
XLogP6.20
TPSA103.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.54
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4,6-bis[(E)-2-(4-methoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide?
The IUPAC name of 4-[4,6-bis[(E)-2-(4-methoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide (CID 162660764) is 4-[4,6-bis[(E)-2-(4-methoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide.
What is the SMILES notation for 4-[4,6-bis[(E)-2-(4-methoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide?
The canonical SMILES for 4-[4,6-bis[(E)-2-(4-methoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide is Br.[H]/N=C(\N)SCCCCOc1nc(/C=C/c2ccc(OC)cc2)cc(/C=C/c2ccc(OC)cc2)n1.
What is the InChIKey of 4-[4,6-bis[(E)-2-(4-methoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide?
The InChIKey is ICMRGXARFHAWTN-JPAPVDFESA-N. The full InChI is InChI=1S/C27H30N4O3S.BrH/c1-32-24-13-7-20(8-14-24)5-11-22-19-23(12-6-21-9-15-25(33-2)16-10-21)31-27(30-22)34-17-3-4-18-35-26(28)29;/h5-16,19H,3-4,17-18H2,1-2H3,(H3,28,29);1H/b11-5+,12-6+;.
What are the key properties of 4-[4,6-bis[(E)-2-(4-methoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide?
4-[4,6-bis[(E)-2-(4-methoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide has a molecular weight of 571.54 g/mol, XLogP of 6.20, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,6-bis[(E)-2-(4-methoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide is sourced from PubChem (CID 162660764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).