(4S)-1-benzyl-4-(3-bromophenyl)-4,5,7,8-tetrahydro-3H-thiopyrano[4,3-d]pyrimidine-2-thione

C20H19BrN2S2 — CID 44521585

IUPAC(4S)-1-benzyl-4-(3-bromophenyl)-4,5,7,8-tetrahydro-3H-thiopyrano[4,3-d]pyrimidine-2-thione
SMILESS=C1N[C@@H](c2cccc(Br)c2)C2=C(CCSC2)N1Cc1ccccc1
InChIInChI=1S/C20H19BrN2S2/c21-16-8-4-7-15(11-16)19-17-13-25-10-9-18(17)23(20(24)22-19)12-14-5-2-1-3-6-14/h1-8,11,19H,9-10,12-13H2,(H,22,24)/t19-/m0/s1
InChIKeyXIXLFFQYCFYKEG-IBGZPJMESA-N
MW431.42 g/mol
LogP5.27
Rot. Bonds3

About (4S)-1-benzyl-4-(3-bromophenyl)-4,5,7,8-tetrahydro-3H-thiopyrano[4,3-d]pyrimidine-2-thione

(4S)-1-benzyl-4-(3-bromophenyl)-4,5,7,8-tetrahydro-3H-thiopyrano[4,3-d]pyrimidine-2-thione (PubChem CID 44521585) has the molecular formula C20H19BrN2S2 and a molecular weight of 431.42 g/mol. Its IUPAC name is (4S)-1-benzyl-4-(3-bromophenyl)-4,5,7,8-tetrahydro-3H-thiopyrano[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name(4S)-1-benzyl-4-(3-bromophenyl)-4,5,7,8-tetrahydro-3H-thiopyrano[4,3-d]pyrimidine-2-thione
PubChem CID44521585
Molecular FormulaC20H19BrN2S2
Molecular Weight431.42 g/mol
Exact Mass430.02
IUPAC Name(4S)-1-benzyl-4-(3-bromophenyl)-4,5,7,8-tetrahydro-3H-thiopyrano[4,3-d]pyrimidine-2-thione
SMILESS=C1N[C@@H](c2cccc(Br)c2)C2=C(CCSC2)N1Cc1ccccc1
InChIInChI=1S/C20H19BrN2S2/c21-16-8-4-7-15(11-16)19-17-13-25-10-9-18(17)23(20(24)22-19)12-14-5-2-1-3-6-14/h1-8,11,19H,9-10,12-13H2,(H,22,24)/t19-/m0/s1
InChIKeyXIXLFFQYCFYKEG-IBGZPJMESA-N
XLogP5.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.42
LogP ≤ 55.27
H-Bond Donors ≤ 51
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)-1-benzyl-4-(3-bromophenyl)-4,5,7,8-tetrahydro-3H-thiopyrano[4,3-d]pyrimidine-2-thione?
The IUPAC name of (4S)-1-benzyl-4-(3-bromophenyl)-4,5,7,8-tetrahydro-3H-thiopyrano[4,3-d]pyrimidine-2-thione (CID 44521585) is (4S)-1-benzyl-4-(3-bromophenyl)-4,5,7,8-tetrahydro-3H-thiopyrano[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for (4S)-1-benzyl-4-(3-bromophenyl)-4,5,7,8-tetrahydro-3H-thiopyrano[4,3-d]pyrimidine-2-thione?
The canonical SMILES for (4S)-1-benzyl-4-(3-bromophenyl)-4,5,7,8-tetrahydro-3H-thiopyrano[4,3-d]pyrimidine-2-thione is S=C1N[C@@H](c2cccc(Br)c2)C2=C(CCSC2)N1Cc1ccccc1.
What is the InChIKey of (4S)-1-benzyl-4-(3-bromophenyl)-4,5,7,8-tetrahydro-3H-thiopyrano[4,3-d]pyrimidine-2-thione?
The InChIKey is XIXLFFQYCFYKEG-IBGZPJMESA-N. The full InChI is InChI=1S/C20H19BrN2S2/c21-16-8-4-7-15(11-16)19-17-13-25-10-9-18(17)23(20(24)22-19)12-14-5-2-1-3-6-14/h1-8,11,19H,9-10,12-13H2,(H,22,24)/t19-/m0/s1.
What are the key properties of (4S)-1-benzyl-4-(3-bromophenyl)-4,5,7,8-tetrahydro-3H-thiopyrano[4,3-d]pyrimidine-2-thione?
(4S)-1-benzyl-4-(3-bromophenyl)-4,5,7,8-tetrahydro-3H-thiopyrano[4,3-d]pyrimidine-2-thione has a molecular weight of 431.42 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-benzyl-4-(3-bromophenyl)-4,5,7,8-tetrahydro-3H-thiopyrano[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 44521585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).