(4S,8Z)-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione

C20H16Br2N2S2 — CID 92531589

IUPAC(4S,8Z)-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione
SMILESS=C1NC2=C(CSC/C2=C\c2cccc(Br)c2)[C@H](c2cccc(Br)c2)N1
InChIInChI=1S/C20H16Br2N2S2/c21-15-5-1-3-12(8-15)7-14-10-26-11-17-18(23-20(25)24-19(14)17)13-4-2-6-16(22)9-13/h1-9,18H,10-11H2,(H2,23,24,25)/b14-7+/t18-/m0/s1
InChIKeyNTJIFUIDTXOVKI-XPUDNMOSSA-N
MW508.30 g/mol
LogP5.81
Rot. Bonds2

About (4S,8Z)-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione

(4S,8Z)-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione (PubChem CID 92531589) has the molecular formula C20H16Br2N2S2 and a molecular weight of 508.30 g/mol. Its IUPAC name is (4S,8Z)-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name(4S,8Z)-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione
PubChem CID92531589
Molecular FormulaC20H16Br2N2S2
Molecular Weight508.30 g/mol
Exact Mass505.91
IUPAC Name(4S,8Z)-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione
SMILESS=C1NC2=C(CSC/C2=C\c2cccc(Br)c2)[C@H](c2cccc(Br)c2)N1
InChIInChI=1S/C20H16Br2N2S2/c21-15-5-1-3-12(8-15)7-14-10-26-11-17-18(23-20(25)24-19(14)17)13-4-2-6-16(22)9-13/h1-9,18H,10-11H2,(H2,23,24,25)/b14-7+/t18-/m0/s1
InChIKeyNTJIFUIDTXOVKI-XPUDNMOSSA-N
XLogP5.81
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.30
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (4S,8Z)-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione?
The IUPAC name of (4S,8Z)-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione (CID 92531589) is (4S,8Z)-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for (4S,8Z)-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione?
The canonical SMILES for (4S,8Z)-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione is S=C1NC2=C(CSC/C2=C\c2cccc(Br)c2)[C@H](c2cccc(Br)c2)N1.
What is the InChIKey of (4S,8Z)-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione?
The InChIKey is NTJIFUIDTXOVKI-XPUDNMOSSA-N. The full InChI is InChI=1S/C20H16Br2N2S2/c21-15-5-1-3-12(8-15)7-14-10-26-11-17-18(23-20(25)24-19(14)17)13-4-2-6-16(22)9-13/h1-9,18H,10-11H2,(H2,23,24,25)/b14-7+/t18-/m0/s1.
What are the key properties of (4S,8Z)-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione?
(4S,8Z)-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione has a molecular weight of 508.30 g/mol, XLogP of 5.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8Z)-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 92531589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).