6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]hexyl 4-methyl-2-propan-2-ylpentanoate

C19H32N2O2S2 — CID 170125884

IUPAC6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]hexyl 4-methyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C(=O)OCCCCCCn1c(=S)cc[nH]c1=S)C(C)C
InChIInChI=1S/C19H32N2O2S2/c1-14(2)13-16(15(3)4)18(22)23-12-8-6-5-7-11-21-17(24)9-10-20-19(21)25/h9-10,14-16H,5-8,11-13H2,1-4H3,(H,20,25)
InChIKeyBMZPWVKOKXVNBC-UHFFFAOYSA-N
MW384.61 g/mol
LogP5.70
Rot. Bonds11

About 6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]hexyl 4-methyl-2-propan-2-ylpentanoate

6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]hexyl 4-methyl-2-propan-2-ylpentanoate (PubChem CID 170125884) has the molecular formula C19H32N2O2S2 and a molecular weight of 384.61 g/mol. Its IUPAC name is 6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]hexyl 4-methyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]hexyl 4-methyl-2-propan-2-ylpentanoate
PubChem CID170125884
Molecular FormulaC19H32N2O2S2
Molecular Weight384.61 g/mol
Exact Mass384.19
IUPAC Name6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]hexyl 4-methyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C(=O)OCCCCCCn1c(=S)cc[nH]c1=S)C(C)C
InChIInChI=1S/C19H32N2O2S2/c1-14(2)13-16(15(3)4)18(22)23-12-8-6-5-7-11-21-17(24)9-10-20-19(21)25/h9-10,14-16H,5-8,11-13H2,1-4H3,(H,20,25)
InChIKeyBMZPWVKOKXVNBC-UHFFFAOYSA-N
XLogP5.70
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.61
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

12-[2,4-bis(sulfanylidene)pyrimidin-1-yl]dodecyl 4-methyl-2-propan-2-ylpentanoate
CID 170125489
11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl 4-methyl-2-propan-2-ylpentanoate
CID 170125456
6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl 4-methyl-2-propan-2-ylpentanoate
CID 170125836
6-(2,4-dioxo-5-phenylpyrimidin-1-yl)hexyl 4-methyl-2-propan-2-ylpentanoate
CID 170125707
[6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170126028
8-(2,4-dioxo-1H-pyrimidin-3-yl)octyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170125867
ethyl (2R)-4-methyl-2-propan-2-ylpentanoate;2-methylpropylbenzene
CID 158350674
3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione
CID 106005792
3-hexyl-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66148243
4-ethyl-3-(4-methylpentyl)-1H-imidazole-2-thione
CID 81334978
3-(2,3-dioxo-4H-quinoxalin-1-yl)propyl 2-methylpropanoate
CID 163261574
3-decoxycarbonyl-4-methylpentanoic acid
CID 134555211

Frequently Asked Questions

What is the IUPAC name of 6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]hexyl 4-methyl-2-propan-2-ylpentanoate?
The IUPAC name of 6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]hexyl 4-methyl-2-propan-2-ylpentanoate (CID 170125884) is 6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]hexyl 4-methyl-2-propan-2-ylpentanoate.
What is the SMILES notation for 6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]hexyl 4-methyl-2-propan-2-ylpentanoate?
The canonical SMILES for 6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]hexyl 4-methyl-2-propan-2-ylpentanoate is CC(C)CC(C(=O)OCCCCCCn1c(=S)cc[nH]c1=S)C(C)C.
What is the InChIKey of 6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]hexyl 4-methyl-2-propan-2-ylpentanoate?
The InChIKey is BMZPWVKOKXVNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O2S2/c1-14(2)13-16(15(3)4)18(22)23-12-8-6-5-7-11-21-17(24)9-10-20-19(21)25/h9-10,14-16H,5-8,11-13H2,1-4H3,(H,20,25).
What are the key properties of 6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]hexyl 4-methyl-2-propan-2-ylpentanoate?
6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]hexyl 4-methyl-2-propan-2-ylpentanoate has a molecular weight of 384.61 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]hexyl 4-methyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 170125884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).