(2R,3R,4S)-6-amino-2,4-bis(4-chlorophenyl)-3,5-dicyano-2,4-dihydrothiopyran-3-carbothioamide

C20H14Cl2N4S2 — CID 51682030

IUPAC(2R,3R,4S)-6-amino-2,4-bis(4-chlorophenyl)-3,5-dicyano-2,4-dihydrothiopyran-3-carbothioamide
SMILESN#CC1=C(N)S[C@H](c2ccc(Cl)cc2)[C@@](C#N)(C(N)=S)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H14Cl2N4S2/c21-13-5-1-11(2-6-13)16-15(9-23)18(25)28-17(20(16,10-24)19(26)27)12-3-7-14(22)8-4-12/h1-8,16-17H,25H2,(H2,26,27)/t16-,17+,20-/m0/s1
InChIKeyYCSVQCWWFNNSLM-QKLQHJQFSA-N
MW445.40 g/mol
LogP5.06
Rot. Bonds3

About (2R,3R,4S)-6-amino-2,4-bis(4-chlorophenyl)-3,5-dicyano-2,4-dihydrothiopyran-3-carbothioamide

(2R,3R,4S)-6-amino-2,4-bis(4-chlorophenyl)-3,5-dicyano-2,4-dihydrothiopyran-3-carbothioamide (PubChem CID 51682030) has the molecular formula C20H14Cl2N4S2 and a molecular weight of 445.40 g/mol. Its IUPAC name is (2R,3R,4S)-6-amino-2,4-bis(4-chlorophenyl)-3,5-dicyano-2,4-dihydrothiopyran-3-carbothioamide.

Molecular Properties

Compound Name(2R,3R,4S)-6-amino-2,4-bis(4-chlorophenyl)-3,5-dicyano-2,4-dihydrothiopyran-3-carbothioamide
PubChem CID51682030
Molecular FormulaC20H14Cl2N4S2
Molecular Weight445.40 g/mol
Exact Mass444.00
IUPAC Name(2R,3R,4S)-6-amino-2,4-bis(4-chlorophenyl)-3,5-dicyano-2,4-dihydrothiopyran-3-carbothioamide
SMILESN#CC1=C(N)S[C@H](c2ccc(Cl)cc2)[C@@](C#N)(C(N)=S)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H14Cl2N4S2/c21-13-5-1-11(2-6-13)16-15(9-23)18(25)28-17(20(16,10-24)19(26)27)12-3-7-14(22)8-4-12/h1-8,16-17H,25H2,(H2,26,27)/t16-,17+,20-/m0/s1
InChIKeyYCSVQCWWFNNSLM-QKLQHJQFSA-N
XLogP5.06
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.40
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-6-amino-2,4-bis(4-chlorophenyl)-3,5-dicyano-2,4-dihydrothiopyran-3-carbothioamide?
The IUPAC name of (2R,3R,4S)-6-amino-2,4-bis(4-chlorophenyl)-3,5-dicyano-2,4-dihydrothiopyran-3-carbothioamide (CID 51682030) is (2R,3R,4S)-6-amino-2,4-bis(4-chlorophenyl)-3,5-dicyano-2,4-dihydrothiopyran-3-carbothioamide.
What is the SMILES notation for (2R,3R,4S)-6-amino-2,4-bis(4-chlorophenyl)-3,5-dicyano-2,4-dihydrothiopyran-3-carbothioamide?
The canonical SMILES for (2R,3R,4S)-6-amino-2,4-bis(4-chlorophenyl)-3,5-dicyano-2,4-dihydrothiopyran-3-carbothioamide is N#CC1=C(N)S[C@H](c2ccc(Cl)cc2)[C@@](C#N)(C(N)=S)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2R,3R,4S)-6-amino-2,4-bis(4-chlorophenyl)-3,5-dicyano-2,4-dihydrothiopyran-3-carbothioamide?
The InChIKey is YCSVQCWWFNNSLM-QKLQHJQFSA-N. The full InChI is InChI=1S/C20H14Cl2N4S2/c21-13-5-1-11(2-6-13)16-15(9-23)18(25)28-17(20(16,10-24)19(26)27)12-3-7-14(22)8-4-12/h1-8,16-17H,25H2,(H2,26,27)/t16-,17+,20-/m0/s1.
What are the key properties of (2R,3R,4S)-6-amino-2,4-bis(4-chlorophenyl)-3,5-dicyano-2,4-dihydrothiopyran-3-carbothioamide?
(2R,3R,4S)-6-amino-2,4-bis(4-chlorophenyl)-3,5-dicyano-2,4-dihydrothiopyran-3-carbothioamide has a molecular weight of 445.40 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-6-amino-2,4-bis(4-chlorophenyl)-3,5-dicyano-2,4-dihydrothiopyran-3-carbothioamide is sourced from PubChem (CID 51682030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).