4-[bis(2-methylpropyl)amino]-3-nitrothiochromen-2-one

C17H22N2O3S — CID 42578242

IUPAC4-[bis(2-methylpropyl)amino]-3-nitrothiochromen-2-one
SMILESCC(C)CN(CC(C)C)c1c([N+](=O)[O-])c(=O)sc2ccccc12
InChIInChI=1S/C17H22N2O3S/c1-11(2)9-18(10-12(3)4)15-13-7-5-6-8-14(13)23-17(20)16(15)19(21)22/h5-8,11-12H,9-10H2,1-4H3
InChIKeyYONXYTHZNNVIIM-UHFFFAOYSA-N
MW334.44 g/mol
LogP4.29
Rot. Bonds6

About 4-[bis(2-methylpropyl)amino]-3-nitrothiochromen-2-one

4-[bis(2-methylpropyl)amino]-3-nitrothiochromen-2-one (PubChem CID 42578242) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)amino]-3-nitrothiochromen-2-one.

Molecular Properties

Compound Name4-[bis(2-methylpropyl)amino]-3-nitrothiochromen-2-one
PubChem CID42578242
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name4-[bis(2-methylpropyl)amino]-3-nitrothiochromen-2-one
SMILESCC(C)CN(CC(C)C)c1c([N+](=O)[O-])c(=O)sc2ccccc12
InChIInChI=1S/C17H22N2O3S/c1-11(2)9-18(10-12(3)4)15-13-7-5-6-8-14(13)23-17(20)16(15)19(21)22/h5-8,11-12H,9-10H2,1-4H3
InChIKeyYONXYTHZNNVIIM-UHFFFAOYSA-N
XLogP4.29
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methylpropyl)amino]-3-nitrothiochromen-2-one?
The IUPAC name of 4-[bis(2-methylpropyl)amino]-3-nitrothiochromen-2-one (CID 42578242) is 4-[bis(2-methylpropyl)amino]-3-nitrothiochromen-2-one.
What is the SMILES notation for 4-[bis(2-methylpropyl)amino]-3-nitrothiochromen-2-one?
The canonical SMILES for 4-[bis(2-methylpropyl)amino]-3-nitrothiochromen-2-one is CC(C)CN(CC(C)C)c1c([N+](=O)[O-])c(=O)sc2ccccc12.
What is the InChIKey of 4-[bis(2-methylpropyl)amino]-3-nitrothiochromen-2-one?
The InChIKey is YONXYTHZNNVIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-11(2)9-18(10-12(3)4)15-13-7-5-6-8-14(13)23-17(20)16(15)19(21)22/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of 4-[bis(2-methylpropyl)amino]-3-nitrothiochromen-2-one?
4-[bis(2-methylpropyl)amino]-3-nitrothiochromen-2-one has a molecular weight of 334.44 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-methylpropyl)amino]-3-nitrothiochromen-2-one is sourced from PubChem (CID 42578242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).