1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dithione

C18H22N2S3 — CID 170124577

IUPAC1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dithione
SMILESC=C(SCCCCCCn1ccc(=S)[nH]c1=S)c1ccccc1
InChIInChI=1S/C18H22N2S3/c1-15(16-9-5-4-6-10-16)23-14-8-3-2-7-12-20-13-11-17(21)19-18(20)22/h4-6,9-11,13H,1-3,7-8,12,14H2,(H,19,21,22)
InChIKeyRGEAAPHIQPQAGL-UHFFFAOYSA-N
MW362.59 g/mol
LogP6.24
Rot. Bonds9

About 1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dithione

1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dithione (PubChem CID 170124577) has the molecular formula C18H22N2S3 and a molecular weight of 362.59 g/mol. Its IUPAC name is 1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dithione.

Molecular Properties

Compound Name1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dithione
PubChem CID170124577
Molecular FormulaC18H22N2S3
Molecular Weight362.59 g/mol
Exact Mass362.09
IUPAC Name1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dithione
SMILESC=C(SCCCCCCn1ccc(=S)[nH]c1=S)c1ccccc1
InChIInChI=1S/C18H22N2S3/c1-15(16-9-5-4-6-10-16)23-14-8-3-2-7-12-20-13-11-17(21)19-18(20)22/h4-6,9-11,13H,1-3,7-8,12,14H2,(H,19,21,22)
InChIKeyRGEAAPHIQPQAGL-UHFFFAOYSA-N
XLogP6.24
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.59
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dithione?
The IUPAC name of 1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dithione (CID 170124577) is 1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dithione.
What is the SMILES notation for 1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dithione?
The canonical SMILES for 1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dithione is C=C(SCCCCCCn1ccc(=S)[nH]c1=S)c1ccccc1.
What is the InChIKey of 1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dithione?
The InChIKey is RGEAAPHIQPQAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S3/c1-15(16-9-5-4-6-10-16)23-14-8-3-2-7-12-20-13-11-17(21)19-18(20)22/h4-6,9-11,13H,1-3,7-8,12,14H2,(H,19,21,22).
What are the key properties of 1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dithione?
1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dithione has a molecular weight of 362.59 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dithione is sourced from PubChem (CID 170124577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).