4,6,6-trimethyl-3-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)butyl]-1H-pyrimidine-2-thione

C18H30N4S2 — CID 10499165

IUPAC4,6,6-trimethyl-3-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)butyl]-1H-pyrimidine-2-thione
SMILESCC1=CC(C)(C)NC(=S)N1CCCCN1C(=S)NC(C)(C)C=C1C
InChIInChI=1S/C18H30N4S2/c1-13-11-17(3,4)19-15(23)21(13)9-7-8-10-22-14(2)12-18(5,6)20-16(22)24/h11-12H,7-10H2,1-6H3,(H,19,23)(H,20,24)
InChIKeyNAFWOXSHLOOTSH-UHFFFAOYSA-N
MW366.60 g/mol
LogP3.51
Rot. Bonds5

About 4,6,6-trimethyl-3-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)butyl]-1H-pyrimidine-2-thione

4,6,6-trimethyl-3-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)butyl]-1H-pyrimidine-2-thione (PubChem CID 10499165) has the molecular formula C18H30N4S2 and a molecular weight of 366.60 g/mol. Its IUPAC name is 4,6,6-trimethyl-3-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)butyl]-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4,6,6-trimethyl-3-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)butyl]-1H-pyrimidine-2-thione
PubChem CID10499165
Molecular FormulaC18H30N4S2
Molecular Weight366.60 g/mol
Exact Mass366.19
IUPAC Name4,6,6-trimethyl-3-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)butyl]-1H-pyrimidine-2-thione
SMILESCC1=CC(C)(C)NC(=S)N1CCCCN1C(=S)NC(C)(C)C=C1C
InChIInChI=1S/C18H30N4S2/c1-13-11-17(3,4)19-15(23)21(13)9-7-8-10-22-14(2)12-18(5,6)20-16(22)24/h11-12H,7-10H2,1-6H3,(H,19,23)(H,20,24)
InChIKeyNAFWOXSHLOOTSH-UHFFFAOYSA-N
XLogP3.51
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.60
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4,6,6-trimethyl-3-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)butyl]-1H-pyrimidine-2-thione?
The IUPAC name of 4,6,6-trimethyl-3-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)butyl]-1H-pyrimidine-2-thione (CID 10499165) is 4,6,6-trimethyl-3-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)butyl]-1H-pyrimidine-2-thione.
What is the SMILES notation for 4,6,6-trimethyl-3-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)butyl]-1H-pyrimidine-2-thione?
The canonical SMILES for 4,6,6-trimethyl-3-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)butyl]-1H-pyrimidine-2-thione is CC1=CC(C)(C)NC(=S)N1CCCCN1C(=S)NC(C)(C)C=C1C.
What is the InChIKey of 4,6,6-trimethyl-3-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)butyl]-1H-pyrimidine-2-thione?
The InChIKey is NAFWOXSHLOOTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4S2/c1-13-11-17(3,4)19-15(23)21(13)9-7-8-10-22-14(2)12-18(5,6)20-16(22)24/h11-12H,7-10H2,1-6H3,(H,19,23)(H,20,24).
What are the key properties of 4,6,6-trimethyl-3-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)butyl]-1H-pyrimidine-2-thione?
4,6,6-trimethyl-3-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)butyl]-1H-pyrimidine-2-thione has a molecular weight of 366.60 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-3-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)butyl]-1H-pyrimidine-2-thione is sourced from PubChem (CID 10499165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).