N-(2-methyl-4-propan-2-yloxyphenyl)-1,1-dioxothian-3-amine

C15H23NO3S — CID 63922032

IUPACN-(2-methyl-4-propan-2-yloxyphenyl)-1,1-dioxothian-3-amine
SMILESCc1cc(OC(C)C)ccc1NC1CCCS(=O)(=O)C1
InChIInChI=1S/C15H23NO3S/c1-11(2)19-14-6-7-15(12(3)9-14)16-13-5-4-8-20(17,18)10-13/h6-7,9,11,13,16H,4-5,8,10H2,1-3H3
InChIKeyANKQZKTXZKUEOR-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.77
Rot. Bonds4

About N-(2-methyl-4-propan-2-yloxyphenyl)-1,1-dioxothian-3-amine

N-(2-methyl-4-propan-2-yloxyphenyl)-1,1-dioxothian-3-amine (PubChem CID 63922032) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is N-(2-methyl-4-propan-2-yloxyphenyl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-(2-methyl-4-propan-2-yloxyphenyl)-1,1-dioxothian-3-amine
PubChem CID63922032
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC NameN-(2-methyl-4-propan-2-yloxyphenyl)-1,1-dioxothian-3-amine
SMILESCc1cc(OC(C)C)ccc1NC1CCCS(=O)(=O)C1
InChIInChI=1S/C15H23NO3S/c1-11(2)19-14-6-7-15(12(3)9-14)16-13-5-4-8-20(17,18)10-13/h6-7,9,11,13,16H,4-5,8,10H2,1-3H3
InChIKeyANKQZKTXZKUEOR-UHFFFAOYSA-N
XLogP2.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-propan-2-yloxyphenyl)-1,1-dioxothian-3-amine?
The IUPAC name of N-(2-methyl-4-propan-2-yloxyphenyl)-1,1-dioxothian-3-amine (CID 63922032) is N-(2-methyl-4-propan-2-yloxyphenyl)-1,1-dioxothian-3-amine.
What is the SMILES notation for N-(2-methyl-4-propan-2-yloxyphenyl)-1,1-dioxothian-3-amine?
The canonical SMILES for N-(2-methyl-4-propan-2-yloxyphenyl)-1,1-dioxothian-3-amine is Cc1cc(OC(C)C)ccc1NC1CCCS(=O)(=O)C1.
What is the InChIKey of N-(2-methyl-4-propan-2-yloxyphenyl)-1,1-dioxothian-3-amine?
The InChIKey is ANKQZKTXZKUEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-11(2)19-14-6-7-15(12(3)9-14)16-13-5-4-8-20(17,18)10-13/h6-7,9,11,13,16H,4-5,8,10H2,1-3H3.
What are the key properties of N-(2-methyl-4-propan-2-yloxyphenyl)-1,1-dioxothian-3-amine?
N-(2-methyl-4-propan-2-yloxyphenyl)-1,1-dioxothian-3-amine has a molecular weight of 297.42 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-propan-2-yloxyphenyl)-1,1-dioxothian-3-amine is sourced from PubChem (CID 63922032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).