4-methylbenzenethiol;2-[4-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperazin-1-yl]ethanol;dihydrate

C24H33N5O3S — CID 144891359

IUPAC4-methylbenzenethiol;2-[4-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperazin-1-yl]ethanol;dihydrate
SMILESCc1ccc(S)cc1.Cn1c2ccncc2c2ccc(N3CCN(CCO)CC3)nc21.O.O
InChIInChI=1S/C17H21N5O.C7H8S.2H2O/c1-20-15-4-5-18-12-14(15)13-2-3-16(19-17(13)20)22-8-6-21(7-9-22)10-11-23;1-6-2-4-7(8)5-3-6;;/h2-5,12,23H,6-11H2,1H3;2-5,8H,1H3;2*1H2
InChIKeyFTMOGHHBUREGRO-UHFFFAOYSA-N
MW471.63 g/mol
LogP1.87
Rot. Bonds3

About 4-methylbenzenethiol;2-[4-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperazin-1-yl]ethanol;dihydrate

4-methylbenzenethiol;2-[4-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperazin-1-yl]ethanol;dihydrate (PubChem CID 144891359) has the molecular formula C24H33N5O3S and a molecular weight of 471.63 g/mol. Its IUPAC name is 4-methylbenzenethiol;2-[4-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperazin-1-yl]ethanol;dihydrate.

Molecular Properties

Compound Name4-methylbenzenethiol;2-[4-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperazin-1-yl]ethanol;dihydrate
PubChem CID144891359
Molecular FormulaC24H33N5O3S
Molecular Weight471.63 g/mol
Exact Mass471.23
IUPAC Name4-methylbenzenethiol;2-[4-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperazin-1-yl]ethanol;dihydrate
SMILESCc1ccc(S)cc1.Cn1c2ccncc2c2ccc(N3CCN(CCO)CC3)nc21.O.O
InChIInChI=1S/C17H21N5O.C7H8S.2H2O/c1-20-15-4-5-18-12-14(15)13-2-3-16(19-17(13)20)22-8-6-21(7-9-22)10-11-23;1-6-2-4-7(8)5-3-6;;/h2-5,12,23H,6-11H2,1H3;2-5,8H,1H3;2*1H2
InChIKeyFTMOGHHBUREGRO-UHFFFAOYSA-N
XLogP1.87
TPSA120.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-methylbenzenethiol;2-[4-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperazin-1-yl]ethanol;dihydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenethiol;2-[4-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperazin-1-yl]ethanol;dihydrate?
The IUPAC name of 4-methylbenzenethiol;2-[4-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperazin-1-yl]ethanol;dihydrate (CID 144891359) is 4-methylbenzenethiol;2-[4-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperazin-1-yl]ethanol;dihydrate.
What is the SMILES notation for 4-methylbenzenethiol;2-[4-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperazin-1-yl]ethanol;dihydrate?
The canonical SMILES for 4-methylbenzenethiol;2-[4-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperazin-1-yl]ethanol;dihydrate is Cc1ccc(S)cc1.Cn1c2ccncc2c2ccc(N3CCN(CCO)CC3)nc21.O.O.
What is the InChIKey of 4-methylbenzenethiol;2-[4-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperazin-1-yl]ethanol;dihydrate?
The InChIKey is FTMOGHHBUREGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O.C7H8S.2H2O/c1-20-15-4-5-18-12-14(15)13-2-3-16(19-17(13)20)22-8-6-21(7-9-22)10-11-23;1-6-2-4-7(8)5-3-6;;/h2-5,12,23H,6-11H2,1H3;2-5,8H,1H3;2*1H2.
What are the key properties of 4-methylbenzenethiol;2-[4-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperazin-1-yl]ethanol;dihydrate?
4-methylbenzenethiol;2-[4-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperazin-1-yl]ethanol;dihydrate has a molecular weight of 471.63 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenethiol;2-[4-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperazin-1-yl]ethanol;dihydrate is sourced from PubChem (CID 144891359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).