N-(2-methyl-4-propan-2-yloxyphenyl)-1-oxothian-4-amine

C15H23NO2S — CID 54981487

IUPACN-(2-methyl-4-propan-2-yloxyphenyl)-1-oxothian-4-amine
SMILESCc1cc(OC(C)C)ccc1NC1CCS(=O)CC1
InChIInChI=1S/C15H23NO2S/c1-11(2)18-14-4-5-15(12(3)10-14)16-13-6-8-19(17)9-7-13/h4-5,10-11,13,16H,6-9H2,1-3H3
InChIKeyKKOOJWCAVNVIBM-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.11
Rot. Bonds4

About N-(2-methyl-4-propan-2-yloxyphenyl)-1-oxothian-4-amine

N-(2-methyl-4-propan-2-yloxyphenyl)-1-oxothian-4-amine (PubChem CID 54981487) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is N-(2-methyl-4-propan-2-yloxyphenyl)-1-oxothian-4-amine.

Molecular Properties

Compound NameN-(2-methyl-4-propan-2-yloxyphenyl)-1-oxothian-4-amine
PubChem CID54981487
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC NameN-(2-methyl-4-propan-2-yloxyphenyl)-1-oxothian-4-amine
SMILESCc1cc(OC(C)C)ccc1NC1CCS(=O)CC1
InChIInChI=1S/C15H23NO2S/c1-11(2)18-14-4-5-15(12(3)10-14)16-13-6-8-19(17)9-7-13/h4-5,10-11,13,16H,6-9H2,1-3H3
InChIKeyKKOOJWCAVNVIBM-UHFFFAOYSA-N
XLogP3.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxy-2-methylphenyl)-1-oxothian-4-amine
CID 62871144
2-methyl-N-(4-methylcyclohexyl)-4-propan-2-yloxyaniline
CID 55193112
N-(2-methyl-4-propan-2-yloxyphenyl)thiolan-3-amine
CID 54865516
4-ethyl-N-(2-methyl-4-propan-2-yloxyphenyl)cycloheptan-1-amine
CID 65083302
N-(2-methyl-4-propan-2-yloxyphenyl)-1,1-dioxothian-3-amine
CID 63922032
2,2-dimethyl-N-(2-methyl-4-propan-2-yloxyphenyl)-1,3-dioxan-5-amine
CID 106658628
N-(1-cyclopentylethyl)-2-methyl-4-propan-2-yloxyaniline
CID 63451061
4-N,4-N,2-trimethyl-1-N-(1-oxothian-4-yl)benzene-1,4-diamine
CID 54981806
N-(2-methyl-4-propan-2-yloxyphenyl)bicyclo[2.2.1]heptan-2-amine
CID 63451149
N-(3-methoxy-2,4-dimethylphenyl)-1-oxothian-4-amine
CID 54981964
N-(2-methyl-4-propan-2-yloxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853997
N-cyclopentyl-4-methoxy-2-methylaniline
CID 62867512

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-propan-2-yloxyphenyl)-1-oxothian-4-amine?
The IUPAC name of N-(2-methyl-4-propan-2-yloxyphenyl)-1-oxothian-4-amine (CID 54981487) is N-(2-methyl-4-propan-2-yloxyphenyl)-1-oxothian-4-amine.
What is the SMILES notation for N-(2-methyl-4-propan-2-yloxyphenyl)-1-oxothian-4-amine?
The canonical SMILES for N-(2-methyl-4-propan-2-yloxyphenyl)-1-oxothian-4-amine is Cc1cc(OC(C)C)ccc1NC1CCS(=O)CC1.
What is the InChIKey of N-(2-methyl-4-propan-2-yloxyphenyl)-1-oxothian-4-amine?
The InChIKey is KKOOJWCAVNVIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-11(2)18-14-4-5-15(12(3)10-14)16-13-6-8-19(17)9-7-13/h4-5,10-11,13,16H,6-9H2,1-3H3.
What are the key properties of N-(2-methyl-4-propan-2-yloxyphenyl)-1-oxothian-4-amine?
N-(2-methyl-4-propan-2-yloxyphenyl)-1-oxothian-4-amine has a molecular weight of 281.42 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-propan-2-yloxyphenyl)-1-oxothian-4-amine is sourced from PubChem (CID 54981487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).