4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide

C29H35BrN4O5S — CID 162671641

IUPAC4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCCCCOc1nc(/C=C/c2ccc(OC)c(OC)c2)cc(/C=C/c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C29H34N4O5S.BrH/c1-34-24-13-9-20(17-26(24)36-3)7-11-22-19-23(12-8-21-10-14-25(35-2)27(18-21)37-4)33-29(32-22)38-15-5-6-16-39-28(30)31;/h7-14,17-19H,5-6,15-16H2,1-4H3,(H3,30,31);1H/b11-7+,12-8+;
InChIKeyMPKVMQIBGMIKEY-GCHDFIKQSA-N
MW631.59 g/mol
LogP6.22
Rot. Bonds14

About 4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide

4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide (PubChem CID 162671641) has the molecular formula C29H35BrN4O5S and a molecular weight of 631.59 g/mol. Its IUPAC name is 4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide
PubChem CID162671641
Molecular FormulaC29H35BrN4O5S
Molecular Weight631.59 g/mol
Exact Mass630.15
IUPAC Name4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCCCCOc1nc(/C=C/c2ccc(OC)c(OC)c2)cc(/C=C/c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C29H34N4O5S.BrH/c1-34-24-13-9-20(17-26(24)36-3)7-11-22-19-23(12-8-21-10-14-25(35-2)27(18-21)37-4)33-29(32-22)38-15-5-6-16-39-28(30)31;/h7-14,17-19H,5-6,15-16H2,1-4H3,(H3,30,31);1H/b11-7+,12-8+;
InChIKeyMPKVMQIBGMIKEY-GCHDFIKQSA-N
XLogP6.22
TPSA121.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.59
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide?
The IUPAC name of 4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide (CID 162671641) is 4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide.
What is the SMILES notation for 4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide?
The canonical SMILES for 4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide is Br.[H]/N=C(\N)SCCCCOc1nc(/C=C/c2ccc(OC)c(OC)c2)cc(/C=C/c2ccc(OC)c(OC)c2)n1.
What is the InChIKey of 4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide?
The InChIKey is MPKVMQIBGMIKEY-GCHDFIKQSA-N. The full InChI is InChI=1S/C29H34N4O5S.BrH/c1-34-24-13-9-20(17-26(24)36-3)7-11-22-19-23(12-8-21-10-14-25(35-2)27(18-21)37-4)33-29(32-22)38-15-5-6-16-39-28(30)31;/h7-14,17-19H,5-6,15-16H2,1-4H3,(H3,30,31);1H/b11-7+,12-8+;.
What are the key properties of 4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide?
4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide has a molecular weight of 631.59 g/mol, XLogP of 6.22, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,6-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-2-yl]oxybutyl carbamimidothioate;hydrobromide is sourced from PubChem (CID 162671641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).