(2S,3R,4R)-3,5-dicyano-2,4-dipyridin-3-yl-6-sulfanyl-2,4-dihydro-1H-pyridine-3-carbothioamide

C18H14N6S2 — CID 23856963

IUPAC(2S,3R,4R)-3,5-dicyano-2,4-dipyridin-3-yl-6-sulfanyl-2,4-dihydro-1H-pyridine-3-carbothioamide
SMILESN#CC1=C(S)N[C@@H](c2cccnc2)[C@](C#N)(C(N)=S)[C@@H]1c1cccnc1
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)/t14-,15+,18-/m1/s1
InChIKeyOBBLUHIVXCKYME-RVKKMQEKSA-N
MW378.49 g/mol
LogP2.37
Rot. Bonds3

About (2S,3R,4R)-3,5-dicyano-2,4-dipyridin-3-yl-6-sulfanyl-2,4-dihydro-1H-pyridine-3-carbothioamide

(2S,3R,4R)-3,5-dicyano-2,4-dipyridin-3-yl-6-sulfanyl-2,4-dihydro-1H-pyridine-3-carbothioamide (PubChem CID 23856963) has the molecular formula C18H14N6S2 and a molecular weight of 378.49 g/mol. Its IUPAC name is (2S,3R,4R)-3,5-dicyano-2,4-dipyridin-3-yl-6-sulfanyl-2,4-dihydro-1H-pyridine-3-carbothioamide.

Molecular Properties

Compound Name(2S,3R,4R)-3,5-dicyano-2,4-dipyridin-3-yl-6-sulfanyl-2,4-dihydro-1H-pyridine-3-carbothioamide
PubChem CID23856963
Molecular FormulaC18H14N6S2
Molecular Weight378.49 g/mol
Exact Mass378.07
IUPAC Name(2S,3R,4R)-3,5-dicyano-2,4-dipyridin-3-yl-6-sulfanyl-2,4-dihydro-1H-pyridine-3-carbothioamide
SMILESN#CC1=C(S)N[C@@H](c2cccnc2)[C@](C#N)(C(N)=S)[C@@H]1c1cccnc1
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)/t14-,15+,18-/m1/s1
InChIKeyOBBLUHIVXCKYME-RVKKMQEKSA-N
XLogP2.37
TPSA111.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-1,4-dihydropyridine-3-carbothioamide
CID 3819092
(4R)-5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydropyridine-3-carbothioamide
CID 7336580
2,6-diamino-4-pyridin-3-yl-4H-thiopyran-3,5-dicarbonitrile
CID 604802
1-methyl-2-pyridin-3-ylcyclopropane-1-carbonitrile
CID 116842082
prop-2-enyl (4R)-5-cyano-2-methyl-4-pyridin-3-yl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate
CID 7336573
2-amino-7-hydroxy-8-methyl-4-pyridin-3-yl-4H-chromene-3-carbonitrile
CID 3137559
2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide
CID 868181
2-amino-6-hydroxy-4-pyridin-3-yl-4H-chromene-3-carbonitrile
CID 4007247
5-amino-4-cyano-3-pyridin-3-yl-2,3-dihydrofuran-2-carboxylic acid
CID 11836598
(2R,3R,4S)-6-amino-2,4-bis(4-chlorophenyl)-3,5-dicyano-2,4-dihydrothiopyran-3-carbothioamide
CID 51682030

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-3,5-dicyano-2,4-dipyridin-3-yl-6-sulfanyl-2,4-dihydro-1H-pyridine-3-carbothioamide?
The IUPAC name of (2S,3R,4R)-3,5-dicyano-2,4-dipyridin-3-yl-6-sulfanyl-2,4-dihydro-1H-pyridine-3-carbothioamide (CID 23856963) is (2S,3R,4R)-3,5-dicyano-2,4-dipyridin-3-yl-6-sulfanyl-2,4-dihydro-1H-pyridine-3-carbothioamide.
What is the SMILES notation for (2S,3R,4R)-3,5-dicyano-2,4-dipyridin-3-yl-6-sulfanyl-2,4-dihydro-1H-pyridine-3-carbothioamide?
The canonical SMILES for (2S,3R,4R)-3,5-dicyano-2,4-dipyridin-3-yl-6-sulfanyl-2,4-dihydro-1H-pyridine-3-carbothioamide is N#CC1=C(S)N[C@@H](c2cccnc2)[C@](C#N)(C(N)=S)[C@@H]1c1cccnc1.
What is the InChIKey of (2S,3R,4R)-3,5-dicyano-2,4-dipyridin-3-yl-6-sulfanyl-2,4-dihydro-1H-pyridine-3-carbothioamide?
The InChIKey is OBBLUHIVXCKYME-RVKKMQEKSA-N. 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)/t14-,15+,18-/m1/s1.
What are the key properties of (2S,3R,4R)-3,5-dicyano-2,4-dipyridin-3-yl-6-sulfanyl-2,4-dihydro-1H-pyridine-3-carbothioamide?
(2S,3R,4R)-3,5-dicyano-2,4-dipyridin-3-yl-6-sulfanyl-2,4-dihydro-1H-pyridine-3-carbothioamide has a molecular weight of 378.49 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-3,5-dicyano-2,4-dipyridin-3-yl-6-sulfanyl-2,4-dihydro-1H-pyridine-3-carbothioamide is sourced from PubChem (CID 23856963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).