3-carbamothioyl-3,5-dicyano-2,4-dipyridin-3-yl-2,4-dihydro-1H-pyridine-6-thiolate

C18H13N6S2- — CID 5229727

IUPAC3-carbamothioyl-3,5-dicyano-2,4-dipyridin-3-yl-2,4-dihydro-1H-pyridine-6-thiolate
SMILESN#CC1=C([S-])NC(c2cccnc2)C(C#N)(C(N)=S)C1c1cccnc1
InChIInChI=1S/C18H14N6S2/c19-7-13-14(11-3-1-5-22-8-11)18(10-20,17(21)26)15(24-16(13)25)12-4-2-6-23-9-12/h1-6,8-9,14-15,24-25H,(H2,21,26)/p-1
InChIKeyOBBLUHIVXCKYME-UHFFFAOYSA-M
MW377.48 g/mol
LogP1.98
Rot. Bonds3

About 3-carbamothioyl-3,5-dicyano-2,4-dipyridin-3-yl-2,4-dihydro-1H-pyridine-6-thiolate

3-carbamothioyl-3,5-dicyano-2,4-dipyridin-3-yl-2,4-dihydro-1H-pyridine-6-thiolate (PubChem CID 5229727) has the molecular formula C18H13N6S2- and a molecular weight of 377.48 g/mol. Its IUPAC name is 3-carbamothioyl-3,5-dicyano-2,4-dipyridin-3-yl-2,4-dihydro-1H-pyridine-6-thiolate.

Molecular Properties

Compound Name3-carbamothioyl-3,5-dicyano-2,4-dipyridin-3-yl-2,4-dihydro-1H-pyridine-6-thiolate
PubChem CID5229727
Molecular FormulaC18H13N6S2-
Molecular Weight377.48 g/mol
Exact Mass377.06
IUPAC Name3-carbamothioyl-3,5-dicyano-2,4-dipyridin-3-yl-2,4-dihydro-1H-pyridine-6-thiolate
SMILESN#CC1=C([S-])NC(c2cccnc2)C(C#N)(C(N)=S)C1c1cccnc1
InChIInChI=1S/C18H14N6S2/c19-7-13-14(11-3-1-5-22-8-11)18(10-20,17(21)26)15(24-16(13)25)12-4-2-6-23-9-12/h1-6,8-9,14-15,24-25H,(H2,21,26)/p-1
InChIKeyOBBLUHIVXCKYME-UHFFFAOYSA-M
XLogP1.98
TPSA111.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-carbamothioyl-3,5-dicyano-2,4-dipyridin-3-yl-2,4-dihydro-1H-pyridine-6-thiolate?
The IUPAC name of 3-carbamothioyl-3,5-dicyano-2,4-dipyridin-3-yl-2,4-dihydro-1H-pyridine-6-thiolate (CID 5229727) is 3-carbamothioyl-3,5-dicyano-2,4-dipyridin-3-yl-2,4-dihydro-1H-pyridine-6-thiolate.
What is the SMILES notation for 3-carbamothioyl-3,5-dicyano-2,4-dipyridin-3-yl-2,4-dihydro-1H-pyridine-6-thiolate?
The canonical SMILES for 3-carbamothioyl-3,5-dicyano-2,4-dipyridin-3-yl-2,4-dihydro-1H-pyridine-6-thiolate is N#CC1=C([S-])NC(c2cccnc2)C(C#N)(C(N)=S)C1c1cccnc1.
What is the InChIKey of 3-carbamothioyl-3,5-dicyano-2,4-dipyridin-3-yl-2,4-dihydro-1H-pyridine-6-thiolate?
The InChIKey is OBBLUHIVXCKYME-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14N6S2/c19-7-13-14(11-3-1-5-22-8-11)18(10-20,17(21)26)15(24-16(13)25)12-4-2-6-23-9-12/h1-6,8-9,14-15,24-25H,(H2,21,26)/p-1.
What are the key properties of 3-carbamothioyl-3,5-dicyano-2,4-dipyridin-3-yl-2,4-dihydro-1H-pyridine-6-thiolate?
3-carbamothioyl-3,5-dicyano-2,4-dipyridin-3-yl-2,4-dihydro-1H-pyridine-6-thiolate has a molecular weight of 377.48 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamothioyl-3,5-dicyano-2,4-dipyridin-3-yl-2,4-dihydro-1H-pyridine-6-thiolate is sourced from PubChem (CID 5229727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).