2-[4-(2-ethyl-6,8-dimethylimidazo[1,2-a]pyrazin-3-yl)phenyl]ethylurea;4-methylbenzenethiol;molecular hydrogen;dihydrate

C26H39N5O3S — CID 153378138

IUPAC2-[4-(2-ethyl-6,8-dimethylimidazo[1,2-a]pyrazin-3-yl)phenyl]ethylurea;4-methylbenzenethiol;molecular hydrogen;dihydrate
SMILESCCc1nc2c(C)nc(C)cn2c1-c1ccc(CCNC(N)=O)cc1.Cc1ccc(S)cc1.O.O.[H][H].[H][H]
InChIInChI=1S/C19H23N5O.C7H8S.2H2O.2H2/c1-4-16-17(24-11-12(2)22-13(3)18(24)23-16)15-7-5-14(6-8-15)9-10-21-19(20)25;1-6-2-4-7(8)5-3-6;;;;/h5-8,11H,4,9-10H2,1-3H3,(H3,20,21,25);2-5,8H,1H3;2*1H2;2*1H
InChIKeySDCQDFYCOSLGNA-UHFFFAOYSA-N
MW501.70 g/mol
LogP3.91
Rot. Bonds5

About 2-[4-(2-ethyl-6,8-dimethylimidazo[1,2-a]pyrazin-3-yl)phenyl]ethylurea;4-methylbenzenethiol;molecular hydrogen;dihydrate

2-[4-(2-ethyl-6,8-dimethylimidazo[1,2-a]pyrazin-3-yl)phenyl]ethylurea;4-methylbenzenethiol;molecular hydrogen;dihydrate (PubChem CID 153378138) has the molecular formula C26H39N5O3S and a molecular weight of 501.70 g/mol. Its IUPAC name is 2-[4-(2-ethyl-6,8-dimethylimidazo[1,2-a]pyrazin-3-yl)phenyl]ethylurea;4-methylbenzenethiol;molecular hydrogen;dihydrate.

Molecular Properties

Compound Name2-[4-(2-ethyl-6,8-dimethylimidazo[1,2-a]pyrazin-3-yl)phenyl]ethylurea;4-methylbenzenethiol;molecular hydrogen;dihydrate
PubChem CID153378138
Molecular FormulaC26H39N5O3S
Molecular Weight501.70 g/mol
Exact Mass501.28
IUPAC Name2-[4-(2-ethyl-6,8-dimethylimidazo[1,2-a]pyrazin-3-yl)phenyl]ethylurea;4-methylbenzenethiol;molecular hydrogen;dihydrate
SMILESCCc1nc2c(C)nc(C)cn2c1-c1ccc(CCNC(N)=O)cc1.Cc1ccc(S)cc1.O.O.[H][H].[H][H]
InChIInChI=1S/C19H23N5O.C7H8S.2H2O.2H2/c1-4-16-17(24-11-12(2)22-13(3)18(24)23-16)15-7-5-14(6-8-15)9-10-21-19(20)25;1-6-2-4-7(8)5-3-6;;;;/h5-8,11H,4,9-10H2,1-3H3,(H3,20,21,25);2-5,8H,1H3;2*1H2;2*1H
InChIKeySDCQDFYCOSLGNA-UHFFFAOYSA-N
XLogP3.91
TPSA148.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.70
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethyl-6,8-dimethylimidazo[1,2-a]pyrazin-3-yl)phenyl]ethylurea;4-methylbenzenethiol;molecular hydrogen;dihydrate?
The IUPAC name of 2-[4-(2-ethyl-6,8-dimethylimidazo[1,2-a]pyrazin-3-yl)phenyl]ethylurea;4-methylbenzenethiol;molecular hydrogen;dihydrate (CID 153378138) is 2-[4-(2-ethyl-6,8-dimethylimidazo[1,2-a]pyrazin-3-yl)phenyl]ethylurea;4-methylbenzenethiol;molecular hydrogen;dihydrate.
What is the SMILES notation for 2-[4-(2-ethyl-6,8-dimethylimidazo[1,2-a]pyrazin-3-yl)phenyl]ethylurea;4-methylbenzenethiol;molecular hydrogen;dihydrate?
The canonical SMILES for 2-[4-(2-ethyl-6,8-dimethylimidazo[1,2-a]pyrazin-3-yl)phenyl]ethylurea;4-methylbenzenethiol;molecular hydrogen;dihydrate is CCc1nc2c(C)nc(C)cn2c1-c1ccc(CCNC(N)=O)cc1.Cc1ccc(S)cc1.O.O.[H][H].[H][H].
What is the InChIKey of 2-[4-(2-ethyl-6,8-dimethylimidazo[1,2-a]pyrazin-3-yl)phenyl]ethylurea;4-methylbenzenethiol;molecular hydrogen;dihydrate?
The InChIKey is SDCQDFYCOSLGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O.C7H8S.2H2O.2H2/c1-4-16-17(24-11-12(2)22-13(3)18(24)23-16)15-7-5-14(6-8-15)9-10-21-19(20)25;1-6-2-4-7(8)5-3-6;;;;/h5-8,11H,4,9-10H2,1-3H3,(H3,20,21,25);2-5,8H,1H3;2*1H2;2*1H.
What are the key properties of 2-[4-(2-ethyl-6,8-dimethylimidazo[1,2-a]pyrazin-3-yl)phenyl]ethylurea;4-methylbenzenethiol;molecular hydrogen;dihydrate?
2-[4-(2-ethyl-6,8-dimethylimidazo[1,2-a]pyrazin-3-yl)phenyl]ethylurea;4-methylbenzenethiol;molecular hydrogen;dihydrate has a molecular weight of 501.70 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethyl-6,8-dimethylimidazo[1,2-a]pyrazin-3-yl)phenyl]ethylurea;4-methylbenzenethiol;molecular hydrogen;dihydrate is sourced from PubChem (CID 153378138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).