(4R)-5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydropyridine-3-carbothioamide

C17H13N5S2 — CID 7336580

IUPAC(4R)-5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydropyridine-3-carbothioamide
SMILESN#CC1=C(S)N=C(c2cccnc2)C(C(N)=S)[C@@H]1c1ccncc1
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/h1-7,9,13-14,24H,(H2,19,23)/t13-,14?/m1/s1
InChIKeyPFTLYCWJNPQZRZ-KWCCSABGSA-N
MW351.46 g/mol
LogP2.63
Rot. Bonds3

About (4R)-5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydropyridine-3-carbothioamide

(4R)-5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydropyridine-3-carbothioamide (PubChem CID 7336580) has the molecular formula C17H13N5S2 and a molecular weight of 351.46 g/mol. Its IUPAC name is (4R)-5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydropyridine-3-carbothioamide.

Molecular Properties

Compound Name(4R)-5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydropyridine-3-carbothioamide
PubChem CID7336580
Molecular FormulaC17H13N5S2
Molecular Weight351.46 g/mol
Exact Mass351.06
IUPAC Name(4R)-5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydropyridine-3-carbothioamide
SMILESN#CC1=C(S)N=C(c2cccnc2)C(C(N)=S)[C@@H]1c1ccncc1
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/h1-7,9,13-14,24H,(H2,19,23)/t13-,14?/m1/s1
InChIKeyPFTLYCWJNPQZRZ-KWCCSABGSA-N
XLogP2.63
TPSA87.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydropyridine-3-carbothioamide?
The IUPAC name of (4R)-5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydropyridine-3-carbothioamide (CID 7336580) is (4R)-5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydropyridine-3-carbothioamide.
What is the SMILES notation for (4R)-5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydropyridine-3-carbothioamide?
The canonical SMILES for (4R)-5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydropyridine-3-carbothioamide is N#CC1=C(S)N=C(c2cccnc2)C(C(N)=S)[C@@H]1c1ccncc1.
What is the InChIKey of (4R)-5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydropyridine-3-carbothioamide?
The InChIKey is PFTLYCWJNPQZRZ-KWCCSABGSA-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/h1-7,9,13-14,24H,(H2,19,23)/t13-,14?/m1/s1.
What are the key properties of (4R)-5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydropyridine-3-carbothioamide?
(4R)-5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydropyridine-3-carbothioamide has a molecular weight of 351.46 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-cyano-2-pyridin-3-yl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydropyridine-3-carbothioamide is sourced from PubChem (CID 7336580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).