3,21-dibutyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene

C22H22N4S3 — CID 102360506

IUPAC3,21-dibutyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene
SMILESCCCCn1c2ccsc2c2c3nsnc3c3c4sccc4n(CCCC)c3c21
InChIInChI=1S/C22H22N4S3/c1-3-5-9-25-13-7-11-27-21(13)15-17-18(24-29-23-17)16-20(19(15)25)26(10-6-4-2)14-8-12-28-22(14)16/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyDLGKVACGXVENEI-UHFFFAOYSA-N
MW438.65 g/mol
LogP7.63
Rot. Bonds6

About 3,21-dibutyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene

3,21-dibutyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene (PubChem CID 102360506) has the molecular formula C22H22N4S3 and a molecular weight of 438.65 g/mol. Its IUPAC name is 3,21-dibutyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene.

Molecular Properties

Compound Name3,21-dibutyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene
PubChem CID102360506
Molecular FormulaC22H22N4S3
Molecular Weight438.65 g/mol
Exact Mass438.10
IUPAC Name3,21-dibutyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene
SMILESCCCCn1c2ccsc2c2c3nsnc3c3c4sccc4n(CCCC)c3c21
InChIInChI=1S/C22H22N4S3/c1-3-5-9-25-13-7-11-27-21(13)15-17-18(24-29-23-17)16-20(19(15)25)26(10-6-4-2)14-8-12-28-22(14)16/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyDLGKVACGXVENEI-UHFFFAOYSA-N
XLogP7.63
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3,21-dibutyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,21-dibutyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene?
The IUPAC name of 3,21-dibutyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene (CID 102360506) is 3,21-dibutyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene.
What is the SMILES notation for 3,21-dibutyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene?
The canonical SMILES for 3,21-dibutyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene is CCCCn1c2ccsc2c2c3nsnc3c3c4sccc4n(CCCC)c3c21.
What is the InChIKey of 3,21-dibutyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene?
The InChIKey is DLGKVACGXVENEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4S3/c1-3-5-9-25-13-7-11-27-21(13)15-17-18(24-29-23-17)16-20(19(15)25)26(10-6-4-2)14-8-12-28-22(14)16/h7-8,11-12H,3-6,9-10H2,1-2H3.
What are the key properties of 3,21-dibutyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene?
3,21-dibutyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene has a molecular weight of 438.65 g/mol, XLogP of 7.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,21-dibutyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaene is sourced from PubChem (CID 102360506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).