5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-ylthiourea

C24H22N5S3+ — CID 58623421

IUPAC5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-ylthiourea
SMILESNC(=S)NN1C2CC[n+]3c(sc4ccccc43)C2=CC2=C3Sc4ccccc4N3CCC21
InChIInChI=1S/C24H21N5S3/c25-24(30)26-29-16-9-11-27-18-5-1-3-7-20(18)31-22(27)14(16)13-15-17(29)10-12-28-19-6-2-4-8-21(19)32-23(15)28/h1-8,13,16-17H,9-12H2,(H2-,25,26,30)/p+1
InChIKeyPIQINSFEQAMHER-UHFFFAOYSA-O
MW476.68 g/mol
LogP4.00
Rot. Bonds1

About 5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-ylthiourea

5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-ylthiourea (PubChem CID 58623421) has the molecular formula C24H22N5S3+ and a molecular weight of 476.68 g/mol. Its IUPAC name is 5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-ylthiourea.

Molecular Properties

Compound Name5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-ylthiourea
PubChem CID58623421
Molecular FormulaC24H22N5S3+
Molecular Weight476.68 g/mol
Exact Mass476.10
IUPAC Name5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-ylthiourea
SMILESNC(=S)NN1C2CC[n+]3c(sc4ccccc43)C2=CC2=C3Sc4ccccc4N3CCC21
InChIInChI=1S/C24H21N5S3/c25-24(30)26-29-16-9-11-27-18-5-1-3-7-20(18)31-22(27)14(16)13-15-17(29)10-12-28-19-6-2-4-8-21(19)32-23(15)28/h1-8,13,16-17H,9-12H2,(H2-,25,26,30)/p+1
InChIKeyPIQINSFEQAMHER-UHFFFAOYSA-O
XLogP4.00
TPSA48.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.68
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-ylthiourea?
The IUPAC name of 5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-ylthiourea (CID 58623421) is 5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-ylthiourea.
What is the SMILES notation for 5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-ylthiourea?
The canonical SMILES for 5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-ylthiourea is NC(=S)NN1C2CC[n+]3c(sc4ccccc43)C2=CC2=C3Sc4ccccc4N3CCC21.
What is the InChIKey of 5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-ylthiourea?
The InChIKey is PIQINSFEQAMHER-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21N5S3/c25-24(30)26-29-16-9-11-27-18-5-1-3-7-20(18)31-22(27)14(16)13-15-17(29)10-12-28-19-6-2-4-8-21(19)32-23(15)28/h1-8,13,16-17H,9-12H2,(H2-,25,26,30)/p+1.
What are the key properties of 5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-ylthiourea?
5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-ylthiourea has a molecular weight of 476.68 g/mol, XLogP of 4.00, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,27-dithia-16,20-diaza-12-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1(28),2,4(12),6,8,10,21,23,25-nonaen-16-ylthiourea is sourced from PubChem (CID 58623421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).