[4,6-bis[(N'-phenylcarbamimidoyl)sulfanyl]-1,3,5-triazine-1,3,5-triium-2-yl] N'-phenylcarbamimidothioate

C24H24N9S3+3 — CID 135587733

IUPAC[4,6-bis[(N'-phenylcarbamimidoyl)sulfanyl]-1,3,5-triazine-1,3,5-triium-2-yl] N'-phenylcarbamimidothioate
SMILESN/C(=N\c1ccccc1)Sc1[nH+]c(S/C(N)=N/c2ccccc2)[nH+]c(S/C(N)=N/c2ccccc2)[nH+]1
InChIInChI=1S/C24H21N9S3/c25-19(28-16-10-4-1-5-11-16)34-22-31-23(35-20(26)29-17-12-6-2-7-13-17)33-24(32-22)36-21(27)30-18-14-8-3-9-15-18/h1-15H,(H2,25,28)(H2,26,29)(H2,27,30)/p+3
InChIKeyUPOHXIDMRUQPHY-UHFFFAOYSA-Q
MW534.72 g/mol
LogP3.34
Rot. Bonds6

About [4,6-bis[(N'-phenylcarbamimidoyl)sulfanyl]-1,3,5-triazine-1,3,5-triium-2-yl] N'-phenylcarbamimidothioate

[4,6-bis[(N'-phenylcarbamimidoyl)sulfanyl]-1,3,5-triazine-1,3,5-triium-2-yl] N'-phenylcarbamimidothioate (PubChem CID 135587733) has the molecular formula C24H24N9S3+3 and a molecular weight of 534.72 g/mol. Its IUPAC name is [4,6-bis[(N'-phenylcarbamimidoyl)sulfanyl]-1,3,5-triazine-1,3,5-triium-2-yl] N'-phenylcarbamimidothioate.

Molecular Properties

Compound Name[4,6-bis[(N'-phenylcarbamimidoyl)sulfanyl]-1,3,5-triazine-1,3,5-triium-2-yl] N'-phenylcarbamimidothioate
PubChem CID135587733
Molecular FormulaC24H24N9S3+3
Molecular Weight534.72 g/mol
Exact Mass534.13
IUPAC Name[4,6-bis[(N'-phenylcarbamimidoyl)sulfanyl]-1,3,5-triazine-1,3,5-triium-2-yl] N'-phenylcarbamimidothioate
SMILESN/C(=N\c1ccccc1)Sc1[nH+]c(S/C(N)=N/c2ccccc2)[nH+]c(S/C(N)=N/c2ccccc2)[nH+]1
InChIInChI=1S/C24H21N9S3/c25-19(28-16-10-4-1-5-11-16)34-22-31-23(35-20(26)29-17-12-6-2-7-13-17)33-24(32-22)36-21(27)30-18-14-8-3-9-15-18/h1-15H,(H2,25,28)(H2,26,29)(H2,27,30)/p+3
InChIKeyUPOHXIDMRUQPHY-UHFFFAOYSA-Q
XLogP3.34
TPSA157.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.72
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 [4,6-bis[(N'-phenylcarbamimidoyl)sulfanyl]-1,3,5-triazine-1,3,5-triium-2-yl] N'-phenylcarbamimidothioate?
The IUPAC name of [4,6-bis[(N'-phenylcarbamimidoyl)sulfanyl]-1,3,5-triazine-1,3,5-triium-2-yl] N'-phenylcarbamimidothioate (CID 135587733) is [4,6-bis[(N'-phenylcarbamimidoyl)sulfanyl]-1,3,5-triazine-1,3,5-triium-2-yl] N'-phenylcarbamimidothioate.
What is the SMILES notation for [4,6-bis[(N'-phenylcarbamimidoyl)sulfanyl]-1,3,5-triazine-1,3,5-triium-2-yl] N'-phenylcarbamimidothioate?
The canonical SMILES for [4,6-bis[(N'-phenylcarbamimidoyl)sulfanyl]-1,3,5-triazine-1,3,5-triium-2-yl] N'-phenylcarbamimidothioate is N/C(=N\c1ccccc1)Sc1[nH+]c(S/C(N)=N/c2ccccc2)[nH+]c(S/C(N)=N/c2ccccc2)[nH+]1.
What is the InChIKey of [4,6-bis[(N'-phenylcarbamimidoyl)sulfanyl]-1,3,5-triazine-1,3,5-triium-2-yl] N'-phenylcarbamimidothioate?
The InChIKey is UPOHXIDMRUQPHY-UHFFFAOYSA-Q. The full InChI is InChI=1S/C24H21N9S3/c25-19(28-16-10-4-1-5-11-16)34-22-31-23(35-20(26)29-17-12-6-2-7-13-17)33-24(32-22)36-21(27)30-18-14-8-3-9-15-18/h1-15H,(H2,25,28)(H2,26,29)(H2,27,30)/p+3.
What are the key properties of [4,6-bis[(N'-phenylcarbamimidoyl)sulfanyl]-1,3,5-triazine-1,3,5-triium-2-yl] N'-phenylcarbamimidothioate?
[4,6-bis[(N'-phenylcarbamimidoyl)sulfanyl]-1,3,5-triazine-1,3,5-triium-2-yl] N'-phenylcarbamimidothioate has a molecular weight of 534.72 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-bis[(N'-phenylcarbamimidoyl)sulfanyl]-1,3,5-triazine-1,3,5-triium-2-yl] N'-phenylcarbamimidothioate is sourced from PubChem (CID 135587733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).