6-methyl-4-[3-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]propylamino]-1H-pyrimidine-2-thione

C13H18N6S2 — CID 15784280

IUPAC6-methyl-4-[3-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]propylamino]-1H-pyrimidine-2-thione
SMILESCc1cc(NCCCNc2cc(C)[nH]c(=S)n2)nc(=S)[nH]1
InChIInChI=1S/C13H18N6S2/c1-8-6-10(18-12(20)16-8)14-4-3-5-15-11-7-9(2)17-13(21)19-11/h6-7H,3-5H2,1-2H3,(H2,14,16,18,20)(H2,15,17,19,21)
InChIKeyBGXFWSNBVQJRMR-UHFFFAOYSA-N
MW322.46 g/mol
LogP3.12
Rot. Bonds6

About 6-methyl-4-[3-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]propylamino]-1H-pyrimidine-2-thione

6-methyl-4-[3-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]propylamino]-1H-pyrimidine-2-thione (PubChem CID 15784280) has the molecular formula C13H18N6S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 6-methyl-4-[3-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]propylamino]-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-methyl-4-[3-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]propylamino]-1H-pyrimidine-2-thione
PubChem CID15784280
Molecular FormulaC13H18N6S2
Molecular Weight322.46 g/mol
Exact Mass322.10
IUPAC Name6-methyl-4-[3-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]propylamino]-1H-pyrimidine-2-thione
SMILESCc1cc(NCCCNc2cc(C)[nH]c(=S)n2)nc(=S)[nH]1
InChIInChI=1S/C13H18N6S2/c1-8-6-10(18-12(20)16-8)14-4-3-5-15-11-7-9(2)17-13(21)19-11/h6-7H,3-5H2,1-2H3,(H2,14,16,18,20)(H2,15,17,19,21)
InChIKeyBGXFWSNBVQJRMR-UHFFFAOYSA-N
XLogP3.12
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 53.12
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'}

Analyze 6-methyl-4-[3-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]propylamino]-1H-pyrimidine-2-thione with MolForge

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Related Compounds

4-Methyl-6-(4-methylpiperazinyl)pyrimidine-2-thiol
CID 2322592
N,N-bis(6-methyl-2-sulfanyl-pyrimidine-4-yl)hexylenediamine
CID 129764220
(6-Methyl-2-sulfanylpyrimidin-4-yl)hexylenediamine
CID 129764357
6-methyl-4-(propan-2-ylamino)-1H-pyrimidine-2-thione
CID 89041658
4-(ethylamino)-6-methyl-1H-pyrimidine-2-thione
CID 121597060
6-methyl-4-(4-methylpiperazin-4-ium-1-yl)-1H-pyrimidine-2-thione
CID 2322591
6-methyl-4-[6-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]hexylamino]-1H-pyrimidine-2-thione
CID 12964002
6-methyl-4-[2-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]ethylamino]-1H-pyrimidine-2-thione
CID 15784292
6-methyl-4-[4-(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)piperazin-1-yl]-1H-pyrimidine-2-thione
CID 20105247
6-methyl-4-[7-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]heptylamino]-1H-pyrimidine-2-thione
CID 53491180
6-methyl-4-[8-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]octylamino]-1H-pyrimidine-2-thione
CID 53491184
6-{[3-(dimethylamino)propyl]amino}-4-methylpyrimidine-2(1H)-thione
CID 53491188

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[3-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]propylamino]-1H-pyrimidine-2-thione?
The IUPAC name of 6-methyl-4-[3-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]propylamino]-1H-pyrimidine-2-thione (CID 15784280) is 6-methyl-4-[3-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]propylamino]-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-methyl-4-[3-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]propylamino]-1H-pyrimidine-2-thione?
The canonical SMILES for 6-methyl-4-[3-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]propylamino]-1H-pyrimidine-2-thione is Cc1cc(NCCCNc2cc(C)[nH]c(=S)n2)nc(=S)[nH]1.
What is the InChIKey of 6-methyl-4-[3-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]propylamino]-1H-pyrimidine-2-thione?
The InChIKey is BGXFWSNBVQJRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6S2/c1-8-6-10(18-12(20)16-8)14-4-3-5-15-11-7-9(2)17-13(21)19-11/h6-7H,3-5H2,1-2H3,(H2,14,16,18,20)(H2,15,17,19,21).
What are the key properties of 6-methyl-4-[3-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]propylamino]-1H-pyrimidine-2-thione?
6-methyl-4-[3-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]propylamino]-1H-pyrimidine-2-thione has a molecular weight of 322.46 g/mol, XLogP of 3.12, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[3-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]propylamino]-1H-pyrimidine-2-thione is sourced from PubChem (CID 15784280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).