4,6-bis(sulfanylidene)-1H-1,3,5-triazine-2-thiolate;tripropylazanium

C12H24N4S3 — CID 139079904

IUPAC4,6-bis(sulfanylidene)-1H-1,3,5-triazine-2-thiolate;tripropylazanium
SMILESCCC[NH+](CCC)CCC.S=c1nc([S-])[nH]c(=S)[nH]1
InChIInChI=1S/C9H21N.C3H3N3S3/c1-4-7-10(8-5-2)9-6-3;7-1-4-2(8)6-3(9)5-1/h4-9H2,1-3H3;(H3,4,5,6,7,8,9)
InChIKeyMKNDKWBYORBSHA-UHFFFAOYSA-N
MW320.55 g/mol
LogP2.20
Rot. Bonds6

About 4,6-bis(sulfanylidene)-1H-1,3,5-triazine-2-thiolate;tripropylazanium

4,6-bis(sulfanylidene)-1H-1,3,5-triazine-2-thiolate;tripropylazanium (PubChem CID 139079904) has the molecular formula C12H24N4S3 and a molecular weight of 320.55 g/mol. Its IUPAC name is 4,6-bis(sulfanylidene)-1H-1,3,5-triazine-2-thiolate;tripropylazanium.

Molecular Properties

Compound Name4,6-bis(sulfanylidene)-1H-1,3,5-triazine-2-thiolate;tripropylazanium
PubChem CID139079904
Molecular FormulaC12H24N4S3
Molecular Weight320.55 g/mol
Exact Mass320.12
IUPAC Name4,6-bis(sulfanylidene)-1H-1,3,5-triazine-2-thiolate;tripropylazanium
SMILESCCC[NH+](CCC)CCC.S=c1nc([S-])[nH]c(=S)[nH]1
InChIInChI=1S/C9H21N.C3H3N3S3/c1-4-7-10(8-5-2)9-6-3;7-1-4-2(8)6-3(9)5-1/h4-9H2,1-3H3;(H3,4,5,6,7,8,9)
InChIKeyMKNDKWBYORBSHA-UHFFFAOYSA-N
XLogP2.20
TPSA48.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.55
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(sulfanylidene)-1H-1,3,5-triazine-2-thiolate;tripropylazanium?
The IUPAC name of 4,6-bis(sulfanylidene)-1H-1,3,5-triazine-2-thiolate;tripropylazanium (CID 139079904) is 4,6-bis(sulfanylidene)-1H-1,3,5-triazine-2-thiolate;tripropylazanium.
What is the SMILES notation for 4,6-bis(sulfanylidene)-1H-1,3,5-triazine-2-thiolate;tripropylazanium?
The canonical SMILES for 4,6-bis(sulfanylidene)-1H-1,3,5-triazine-2-thiolate;tripropylazanium is CCC[NH+](CCC)CCC.S=c1nc([S-])[nH]c(=S)[nH]1.
What is the InChIKey of 4,6-bis(sulfanylidene)-1H-1,3,5-triazine-2-thiolate;tripropylazanium?
The InChIKey is MKNDKWBYORBSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N.C3H3N3S3/c1-4-7-10(8-5-2)9-6-3;7-1-4-2(8)6-3(9)5-1/h4-9H2,1-3H3;(H3,4,5,6,7,8,9).
What are the key properties of 4,6-bis(sulfanylidene)-1H-1,3,5-triazine-2-thiolate;tripropylazanium?
4,6-bis(sulfanylidene)-1H-1,3,5-triazine-2-thiolate;tripropylazanium has a molecular weight of 320.55 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(sulfanylidene)-1H-1,3,5-triazine-2-thiolate;tripropylazanium is sourced from PubChem (CID 139079904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).