6-methyl-4-[8-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]octylamino]-1H-pyrimidine-2-thione

C18H28N6S2 — CID 53491184

IUPAC6-methyl-4-[8-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]octylamino]-1H-pyrimidine-2-thione
SMILESCc1cc(NCCCCCCCCNc2cc(C)[nH]c(=S)n2)nc(=S)[nH]1
InChIInChI=1S/C18H28N6S2/c1-13-11-15(23-17(25)21-13)19-9-7-5-3-4-6-8-10-20-16-12-14(2)22-18(26)24-16/h11-12H,3-10H2,1-2H3,(H2,19,21,23,25)(H2,20,22,24,26)
InChIKeyYCGSFAWIKFNQQP-UHFFFAOYSA-N
MW392.60 g/mol
LogP5.07
Rot. Bonds11

About 6-methyl-4-[8-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]octylamino]-1H-pyrimidine-2-thione

6-methyl-4-[8-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]octylamino]-1H-pyrimidine-2-thione (PubChem CID 53491184) has the molecular formula C18H28N6S2 and a molecular weight of 392.60 g/mol. Its IUPAC name is 6-methyl-4-[8-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]octylamino]-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-methyl-4-[8-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]octylamino]-1H-pyrimidine-2-thione
PubChem CID53491184
Molecular FormulaC18H28N6S2
Molecular Weight392.60 g/mol
Exact Mass392.18
IUPAC Name6-methyl-4-[8-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]octylamino]-1H-pyrimidine-2-thione
SMILESCc1cc(NCCCCCCCCNc2cc(C)[nH]c(=S)n2)nc(=S)[nH]1
InChIInChI=1S/C18H28N6S2/c1-13-11-15(23-17(25)21-13)19-9-7-5-3-4-6-8-10-20-16-12-14(2)22-18(26)24-16/h11-12H,3-10H2,1-2H3,(H2,19,21,23,25)(H2,20,22,24,26)
InChIKeyYCGSFAWIKFNQQP-UHFFFAOYSA-N
XLogP5.07
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.60
LogP ≤ 55.07
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-[8-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]octylamino]-1H-pyrimidine-2-thione with MolForge

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Related Compounds

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-[6-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]hexylamino]-1H-pyrimidine-2-thione
CID 12964002
6-methyl-4-[3-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]propylamino]-1H-pyrimidine-2-thione
CID 15784280
6-methyl-4-[2-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]ethylamino]-1H-pyrimidine-2-thione
CID 15784292
6-methyl-4-[7-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]heptylamino]-1H-pyrimidine-2-thione
CID 53491180
4-methyl-6-(octadecylamino)pyrimidine-2(1H)-thione
CID 53491187
6-(decylamino)-4-methylpyrimidine-2(1H)-thione
CID 53491194
4-[5-(4-amino-6-methyl-2-sulfanyl-2H-pyrimidin-1-yl)pentylamino]-6-methyl-1H-pyrimidine-2-thione
CID 129766061

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[8-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]octylamino]-1H-pyrimidine-2-thione?
The IUPAC name of 6-methyl-4-[8-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]octylamino]-1H-pyrimidine-2-thione (CID 53491184) is 6-methyl-4-[8-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]octylamino]-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-methyl-4-[8-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]octylamino]-1H-pyrimidine-2-thione?
The canonical SMILES for 6-methyl-4-[8-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]octylamino]-1H-pyrimidine-2-thione is Cc1cc(NCCCCCCCCNc2cc(C)[nH]c(=S)n2)nc(=S)[nH]1.
What is the InChIKey of 6-methyl-4-[8-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]octylamino]-1H-pyrimidine-2-thione?
The InChIKey is YCGSFAWIKFNQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6S2/c1-13-11-15(23-17(25)21-13)19-9-7-5-3-4-6-8-10-20-16-12-14(2)22-18(26)24-16/h11-12H,3-10H2,1-2H3,(H2,19,21,23,25)(H2,20,22,24,26).
What are the key properties of 6-methyl-4-[8-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]octylamino]-1H-pyrimidine-2-thione?
6-methyl-4-[8-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]octylamino]-1H-pyrimidine-2-thione has a molecular weight of 392.60 g/mol, XLogP of 5.07, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[8-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)amino]octylamino]-1H-pyrimidine-2-thione is sourced from PubChem (CID 53491184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).