N-[3-nitramido-4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]nitramide

C13H16N6O4S — CID 91248408

IUPACN-[3-nitramido-4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]nitramide
SMILESCC1=CC(C)(C)NC(=S)N1c1ccc(N[N+](=O)[O-])cc1N[N+](=O)[O-]
InChIInChI=1S/C13H16N6O4S/c1-8-7-13(2,3)14-12(24)17(8)11-5-4-9(15-18(20)21)6-10(11)16-19(22)23/h4-7,15-16H,1-3H3,(H,14,24)
InChIKeyOOJJSPUNDPIUNR-UHFFFAOYSA-N
MW352.38 g/mol
LogP2.27
Rot. Bonds5

About N-[3-nitramido-4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]nitramide

N-[3-nitramido-4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]nitramide (PubChem CID 91248408) has the molecular formula C13H16N6O4S and a molecular weight of 352.38 g/mol. Its IUPAC name is N-[3-nitramido-4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]nitramide.

Molecular Properties

Compound NameN-[3-nitramido-4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]nitramide
PubChem CID91248408
Molecular FormulaC13H16N6O4S
Molecular Weight352.38 g/mol
Exact Mass352.10
IUPAC NameN-[3-nitramido-4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]nitramide
SMILESCC1=CC(C)(C)NC(=S)N1c1ccc(N[N+](=O)[O-])cc1N[N+](=O)[O-]
InChIInChI=1S/C13H16N6O4S/c1-8-7-13(2,3)14-12(24)17(8)11-5-4-9(15-18(20)21)6-10(11)16-19(22)23/h4-7,15-16H,1-3H3,(H,14,24)
InChIKeyOOJJSPUNDPIUNR-UHFFFAOYSA-N
XLogP2.27
TPSA125.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-Dinitrophenyl)-4-phenyl-3-thiosemicarbazide
CID 4052825
1-[(2,4-dinitrophenyl)amino]-3,4-dihydro-4,4,6-trimethyl-1H-pyrimidine-2-thione
CID 3016272

Frequently Asked Questions

What is the IUPAC name of N-[3-nitramido-4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]nitramide?
The IUPAC name of N-[3-nitramido-4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]nitramide (CID 91248408) is N-[3-nitramido-4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]nitramide.
What is the SMILES notation for N-[3-nitramido-4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]nitramide?
The canonical SMILES for N-[3-nitramido-4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]nitramide is CC1=CC(C)(C)NC(=S)N1c1ccc(N[N+](=O)[O-])cc1N[N+](=O)[O-].
What is the InChIKey of N-[3-nitramido-4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]nitramide?
The InChIKey is OOJJSPUNDPIUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O4S/c1-8-7-13(2,3)14-12(24)17(8)11-5-4-9(15-18(20)21)6-10(11)16-19(22)23/h4-7,15-16H,1-3H3,(H,14,24).
What are the key properties of N-[3-nitramido-4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]nitramide?
N-[3-nitramido-4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]nitramide has a molecular weight of 352.38 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-nitramido-4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]nitramide is sourced from PubChem (CID 91248408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).