5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-1,4-dihydropyridine-3-carbothioamide

C17H13N5S2 — CID 3819092

IUPAC5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-1,4-dihydropyridine-3-carbothioamide
SMILESN#CC1=C(S)NC(c2cccnc2)=C(C(N)=S)C1c1ccncc1
InChIInChI=1S/C17H13N5S2/c18-8-12-13(10-3-6-20-7-4-10)14(16(19)23)15(22-17(12)24)11-2-1-5-21-9-11/h1-7,9,13,22,24H,(H2,19,23)
InChIKeyUDPZGQPMDCRYTO-UHFFFAOYSA-N
MW351.46 g/mol
LogP2.53
Rot. Bonds3

About 5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-1,4-dihydropyridine-3-carbothioamide

5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-1,4-dihydropyridine-3-carbothioamide (PubChem CID 3819092) has the molecular formula C17H13N5S2 and a molecular weight of 351.46 g/mol. Its IUPAC name is 5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-1,4-dihydropyridine-3-carbothioamide.

Molecular Properties

Compound Name5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-1,4-dihydropyridine-3-carbothioamide
PubChem CID3819092
Molecular FormulaC17H13N5S2
Molecular Weight351.46 g/mol
Exact Mass351.06
IUPAC Name5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-1,4-dihydropyridine-3-carbothioamide
SMILESN#CC1=C(S)NC(c2cccnc2)=C(C(N)=S)C1c1ccncc1
InChIInChI=1S/C17H13N5S2/c18-8-12-13(10-3-6-20-7-4-10)14(16(19)23)15(22-17(12)24)11-2-1-5-21-9-11/h1-7,9,13,22,24H,(H2,19,23)
InChIKeyUDPZGQPMDCRYTO-UHFFFAOYSA-N
XLogP2.53
TPSA87.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-1,4-dihydropyridine-3-carbothioamide with MolForge

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Launch Full Analysis

Related Compounds

(4R)-5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydropyridine-3-carbothioamide
CID 7336580
(2S,3R,4R)-3,5-dicyano-2,4-dipyridin-3-yl-6-sulfanyl-2,4-dihydro-1H-pyridine-3-carbothioamide
CID 23856963
(2S,3S,4R)-3,5-dicyano-2,4-dipyridin-3-yl-6-sulfanyl-2,4-dihydro-1H-pyridine-3-carbothioamide
CID 51665913
3-carbamothioyl-3,5-dicyano-2,4-dipyridin-3-yl-2,4-dihydro-1H-pyridine-6-thiolate
CID 5229727
3,5-dipyridin-3-ylpyridine-4-carbonitrile
CID 46316354
2,6-diamino-4-pyridin-3-yl-4H-thiopyran-3,5-dicarbonitrile
CID 604802
7-amino-5-(4-fluorophenyl)-2-pyridin-3-yl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 155810346
2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide
CID 868181
3-(9,9,10,10-tetramethyl-3,6,7-tripyridin-3-ylanthracen-2-yl)pyridine
CID 59649089
ethyl (4S)-5-cyano-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
CID 2365916
ethyl 5-cyano-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
CID 4645930
2-methyl-6-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 67112836

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-1,4-dihydropyridine-3-carbothioamide?
The IUPAC name of 5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-1,4-dihydropyridine-3-carbothioamide (CID 3819092) is 5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-1,4-dihydropyridine-3-carbothioamide.
What is the SMILES notation for 5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-1,4-dihydropyridine-3-carbothioamide?
The canonical SMILES for 5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-1,4-dihydropyridine-3-carbothioamide is N#CC1=C(S)NC(c2cccnc2)=C(C(N)=S)C1c1ccncc1.
What is the InChIKey of 5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-1,4-dihydropyridine-3-carbothioamide?
The InChIKey is UDPZGQPMDCRYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5S2/c18-8-12-13(10-3-6-20-7-4-10)14(16(19)23)15(22-17(12)24)11-2-1-5-21-9-11/h1-7,9,13,22,24H,(H2,19,23).
What are the key properties of 5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-1,4-dihydropyridine-3-carbothioamide?
5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-1,4-dihydropyridine-3-carbothioamide has a molecular weight of 351.46 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-1,4-dihydropyridine-3-carbothioamide is sourced from PubChem (CID 3819092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).