methyl-[4-(5-nitroindol-1-yl)pyrimidin-2-yl]-sulfanylidene-λ4-sulfane

C13H10N4O2S2 — CID 141461598

IUPACmethyl-[4-(5-nitroindol-1-yl)pyrimidin-2-yl]-sulfanylidene-λ4-sulfane
SMILESCS(=S)c1nccc(-n2ccc3cc([N+](=O)[O-])ccc32)n1
InChIInChI=1S/C13H10N4O2S2/c1-21(20)13-14-6-4-12(15-13)16-7-5-9-8-10(17(18)19)2-3-11(9)16/h2-8H,1H3
InChIKeyDIHGUXZTTAMFSB-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.40
Rot. Bonds3

About methyl-[4-(5-nitroindol-1-yl)pyrimidin-2-yl]-sulfanylidene-λ4-sulfane

methyl-[4-(5-nitroindol-1-yl)pyrimidin-2-yl]-sulfanylidene-λ4-sulfane (PubChem CID 141461598) has the molecular formula C13H10N4O2S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is methyl-[4-(5-nitroindol-1-yl)pyrimidin-2-yl]-sulfanylidene-λ4-sulfane.

Molecular Properties

Compound Namemethyl-[4-(5-nitroindol-1-yl)pyrimidin-2-yl]-sulfanylidene-λ4-sulfane
PubChem CID141461598
Molecular FormulaC13H10N4O2S2
Molecular Weight318.38 g/mol
Exact Mass318.02
IUPAC Namemethyl-[4-(5-nitroindol-1-yl)pyrimidin-2-yl]-sulfanylidene-λ4-sulfane
SMILESCS(=S)c1nccc(-n2ccc3cc([N+](=O)[O-])ccc32)n1
InChIInChI=1S/C13H10N4O2S2/c1-21(20)13-14-6-4-12(15-13)16-7-5-9-8-10(17(18)19)2-3-11(9)16/h2-8H,1H3
InChIKeyDIHGUXZTTAMFSB-UHFFFAOYSA-N
XLogP2.40
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylsulfinylpyrimidin-4-yl)-5-nitroindole
CID 135203748
trimethyl-(5-nitroindol-1-yl)silane
CID 553560
ethane;5-nitro-1-propan-2-ylindole
CID 143287721
1-(4-chlorophenyl)-5-nitroindole
CID 102404578
5-nitro-1-(2-nitrophenyl)indole
CID 86572839
1-methyl-6-nitroquinazolin-2-one
CID 135386678
1-(5-nitroindol-1-yl)ethanol
CID 141070113
2-(5-nitroindol-1-yl)propanoic acid
CID 60756249
5-nitro-1-(3,4,5-trimethoxyphenyl)indole
CID 139938209
5-nitroindol-1-amine
CID 10583430
morpholin-4-yl-[6-(5-nitroindol-1-yl)pyridazin-3-yl]methanone
CID 59276905
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-(5-nitroindol-1-yl)pyrimidin-4-yl]carbamic acid
CID 69042558

Frequently Asked Questions

What is the IUPAC name of methyl-[4-(5-nitroindol-1-yl)pyrimidin-2-yl]-sulfanylidene-λ4-sulfane?
The IUPAC name of methyl-[4-(5-nitroindol-1-yl)pyrimidin-2-yl]-sulfanylidene-λ4-sulfane (CID 141461598) is methyl-[4-(5-nitroindol-1-yl)pyrimidin-2-yl]-sulfanylidene-λ4-sulfane.
What is the SMILES notation for methyl-[4-(5-nitroindol-1-yl)pyrimidin-2-yl]-sulfanylidene-λ4-sulfane?
The canonical SMILES for methyl-[4-(5-nitroindol-1-yl)pyrimidin-2-yl]-sulfanylidene-λ4-sulfane is CS(=S)c1nccc(-n2ccc3cc([N+](=O)[O-])ccc32)n1.
What is the InChIKey of methyl-[4-(5-nitroindol-1-yl)pyrimidin-2-yl]-sulfanylidene-λ4-sulfane?
The InChIKey is DIHGUXZTTAMFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S2/c1-21(20)13-14-6-4-12(15-13)16-7-5-9-8-10(17(18)19)2-3-11(9)16/h2-8H,1H3.
What are the key properties of methyl-[4-(5-nitroindol-1-yl)pyrimidin-2-yl]-sulfanylidene-λ4-sulfane?
methyl-[4-(5-nitroindol-1-yl)pyrimidin-2-yl]-sulfanylidene-λ4-sulfane has a molecular weight of 318.38 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-(5-nitroindol-1-yl)pyrimidin-2-yl]-sulfanylidene-λ4-sulfane is sourced from PubChem (CID 141461598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).