6-methyl-4-[6-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]hexylamino]-1H-pyrimidine-2-thione

C16H24N6S2 — CID 12964002

IUPAC6-methyl-4-[6-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]hexylamino]-1H-pyrimidine-2-thione
SMILESCc1cc(NCCCCCCNc2cc(C)[nH]c(=S)n2)nc(=S)[nH]1
InChIInChI=1S/C16H24N6S2/c1-11-9-13(21-15(23)19-11)17-7-5-3-4-6-8-18-14-10-12(2)20-16(24)22-14/h9-10H,3-8H2,1-2H3,(H2,17,19,21,23)(H2,18,20,22,24)
InChIKeyYMMGUYLMKZXGDR-UHFFFAOYSA-N
MW364.54 g/mol
LogP4.29
Rot. Bonds9

About 6-methyl-4-[6-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]hexylamino]-1H-pyrimidine-2-thione

6-methyl-4-[6-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]hexylamino]-1H-pyrimidine-2-thione (PubChem CID 12964002) has the molecular formula C16H24N6S2 and a molecular weight of 364.54 g/mol. Its IUPAC name is 6-methyl-4-[6-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]hexylamino]-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-methyl-4-[6-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]hexylamino]-1H-pyrimidine-2-thione
PubChem CID12964002
Molecular FormulaC16H24N6S2
Molecular Weight364.54 g/mol
Exact Mass364.15
IUPAC Name6-methyl-4-[6-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]hexylamino]-1H-pyrimidine-2-thione
SMILESCc1cc(NCCCCCCNc2cc(C)[nH]c(=S)n2)nc(=S)[nH]1
InChIInChI=1S/C16H24N6S2/c1-11-9-13(21-15(23)19-11)17-7-5-3-4-6-8-18-14-10-12(2)20-16(24)22-14/h9-10H,3-8H2,1-2H3,(H2,17,19,21,23)(H2,18,20,22,24)
InChIKeyYMMGUYLMKZXGDR-UHFFFAOYSA-N
XLogP4.29
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 6-methyl-4-[6-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]hexylamino]-1H-pyrimidine-2-thione?
The IUPAC name of 6-methyl-4-[6-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]hexylamino]-1H-pyrimidine-2-thione (CID 12964002) is 6-methyl-4-[6-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]hexylamino]-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-methyl-4-[6-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]hexylamino]-1H-pyrimidine-2-thione?
The canonical SMILES for 6-methyl-4-[6-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]hexylamino]-1H-pyrimidine-2-thione is Cc1cc(NCCCCCCNc2cc(C)[nH]c(=S)n2)nc(=S)[nH]1.
What is the InChIKey of 6-methyl-4-[6-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]hexylamino]-1H-pyrimidine-2-thione?
The InChIKey is YMMGUYLMKZXGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6S2/c1-11-9-13(21-15(23)19-11)17-7-5-3-4-6-8-18-14-10-12(2)20-16(24)22-14/h9-10H,3-8H2,1-2H3,(H2,17,19,21,23)(H2,18,20,22,24).
What are the key properties of 6-methyl-4-[6-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]hexylamino]-1H-pyrimidine-2-thione?
6-methyl-4-[6-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]hexylamino]-1H-pyrimidine-2-thione has a molecular weight of 364.54 g/mol, XLogP of 4.29, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[6-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]hexylamino]-1H-pyrimidine-2-thione is sourced from PubChem (CID 12964002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).